This diploma thesis deals with description of the principle of Li-ion cells, literature search on the topic of mathematical models of Li-ion cells and the creation of a selected mathematical model in MATLAB, which is able to simulate the course of voltage and state of charge as a function of time for different ambient conditions, such as various aging of battery .The creation of both the model and the procedure of identification of parameters necessary for the creation of the model are described here as well as different options of identification of parameters. The selected Thevenin model is then compared with the real course and the accuracy of the model is evaluated with respect to the measured course.

Lithium-ion batteries (LIBs) are receiving significant attention from both academia and industry as one of the most promising energy storage and conservation devices due to their high energy density and excellent safety. Graphite, the most widely used anode material, with limitations on energy density, can no longer satisfy the requirements proposed by new applications. Therefore, further improvement on the electrochemical performance of anodes has been long pursued, along with the development of new anode materials. Among potential candidates, Si and Sn based anodes are believed to be the most promising. However, the dramatic volume expansion upon Li-intercalation and contraction upon Li de-intercalation cause mechanical instability, and thus cracking of the electrodes. To overcome this issue, many strategies have been explored. Among them the most efficient strategies include introduction of a nanostructure, coupled with a buffering matrix and coating with a protective film. However, although cycling life has been significantly increased using these three strategies, the capacity retention still needs improvement, especially over extensive charge-discharge cycles. In addition, more efforts are still needed to develop new fabrication methods with low costs and high efficiency. To further improve mechanical stability of electrodes, understanding of the failure mechanisms, particularly, the failure mechanisms of Si and Sn nanomaterials is essential. Therefore, some of the key factors including materials fabrication and microstructural changes during cycling are studied in this work. Hollow Si nanospheres have proved to be have a superior electrochemical performance when applied as anode materials. However, most of fabrication methods either involve use of processing methods with low throughput, or expensive temporary templates, which severely prohibits large-scale use of hollow Si spheres. This work designed a new template-free chemical synthesis method with high throughput and simple procedures to fabricate Si hollow spheres with a nanoporous surface. The characterization results showed good crystallinity and a uniform hollow sphere structure. The substructure of pores on the surface provides pathways for electrolyte diffusion and can alleviate the damage by the volume expansion during lithiation. The success of this synthesis method provides valuable inspiration for developing industrial manufacturing method of hollow Si spheres.3D graphene is the most promising matrix that can provide the necessary mechanical support to Sn and Si nanoparticles during lithiation. 2D graphene, however, results in Sn/graphene nanocomposites with a continuous capacity fade during cycling. It is anticipated that this is due to microstructural changes of Sn, however, no studies have been performed to examine the morphology of such cycled anodes. Hence, a new Sn/2D graphene nanocomposite was fabricated via a simple chemical synthesis, in which Sn nanoparticles (20-200 nm) were attached onto the graphene surface. The content of Sn was 10 wt.% and 20 wt.%. These nanopowders were cycled against pure Li-metal and, as in previous studies, a significant capacity decrease occurred during the first several cycles. Transmission and scanning electron microscopy revealed that during long term cycling electrochemical coarsening took place, which resulted in an increased Sn particle size of over 200 nm, which could form clusters that were 1 m. Such clusters result in a poor electrochemical performance since it is difficult for complete lithiation of the Sn to occur. It is hence concluded that the inability of Sn/2D graphene anodes to retain high capacities is due to coarsening that occurs during cycling. In addition to using forms of carbon to buffer the Sn expansion, it has been proposed to alloy Sn with S, which has a low redox potential vs Li⁰/Li⁺. Therefore, another new anode proposed here is that of SnS attached to graphite. The as prepared powders had a flower-like structure of the SnS alloy. Electrochemical cycling and subsequent microstructural analysis showed that after electrochemical cycling this pattern was destroyed and replaced by Sn and SnS nanoparticles. Based on the electron microscopy and XRD analysis, it was concluded that selective leaching of S occurs during lithiation of SnS particles, which results into nano SnS and Sn particles to be distributed throughout the electrolyte or SEI layer, without being able to take part in the electrochemical reactions. This mechanism has not been noted before for SnS anodes and indicates that it may not be possible to retain the initial morphology of SnS alloy during cycling, or the ability of SnS to be active throughout long term cycling. To conclude it should be stated that the goal and novelty of this thesis was (i) the fabrication of new Si, Sn/graphene and SnS/C nanostructures that can be used as anodes in Li-ion batteries and (ii) the documentation of the mechanisms that disrupt the initial structural stability of Sn/2D graphene and SnS/C anodes and result in severe capacity loss during long term cycling (over 100 cycles). These systems are of high interest to the electrochemistry community and battery developers.

This thesis seeks to study in depth the contribution to Sufism made by the little-known 4th/10th century figure Abū Ṭālib al-Makkī. The first chapter deals with an analysis of the life and works of al-Makkī against the background of the religious milieu of his time. A major section of the thesis (the second and third chapters) provides for the first time in English a translation of the Kitāb al-tawba of al-Makkī. The fourth chapter assesses the originality of al-Makkī's Kitāb al-tawba and compares it with similar Ṣūfī works of the period. The fifth chapter attempts to compare and contrast al-Makkī and al-Ghazālī's approach to Sufism through an analysis of their respective Kitāb al-tawba. It has long been known that in his work on Sufism, al-Ghazālī depended very heavily upon al-Makkī. This thesis conclusively proves this dependence whilst pointing to the more sophisticated presentation of al-Ghazālī. Al-Makkī is shown to have been one of the early Ṣūfī figures who tried to harmonise the views of the Baṣran and Baghdād Ṣūfī groups and to effect a synthesis between moderate Sufism and the Sharī'a.

This dissertation is comprised of five chapters detailing advances in the synthesis and preparation of polymers and materials and the application of these materials in lithium-sulfur batteries for next-generation energy storage technology. The research described herein discusses progress towards overcoming three critical challenges presented for optimizing Li-S battery performance, specifically, addressing the highly electrically insulating nature of elemental sulfur, extending the cycling lifetime of Li-S batteries, and enhancing the charge discharge rate capability of Li-S cathodes. The first chapter is a review highlighting the use of polymers in conventional lithium-sulfur battery cathodes. Li-S battery technology presents a grand opportunity to realize an electrochemical energy storage system with high enough capacity and energy density capable of addressing the needs presented by electrical vehicles and base load storage. Polymers are ubiquitous throughout conventional Li-S batteries and their use has been critical in overcoming the challenges presented for optimizing Li-S cathode performance towards practical implementation. The high electrical resistivity of elemental sulfur requires the incorporation of conductive additives in order to formulate it into a functional cathode. A polymer binder must be utilized to integrate the elemental sulfur as the active material with the conductive additives into an electrically conductive composite affixed to a current collector. The electrochemical action of the Li-S battery results in the electroactive sulfur species converting between high and low order lithium polysulfides as the battery is discharged and charged. These lithium polysulfides become soluble at various stages throughout this cycling process that lead to a host of complications including the loss of electroactive material and slow rate capabilities. The use of polymer coatings applied to both the electroactive material and the cathode as a whole have been successful in mitigating the dissolution of lithium polysulfides by confining the redox reactions to the cathode. Elemental sulfur is largely intractable in conventional solvents and suffers from poor chemical compatibility limiting synthetic modification. By incorporating S-S bonds into copolymeric materials the electrochemical reactivity of elemental sulfur can be maintained and allow these polymers to function as the electroactive cathode materials while enabling improved processability and properties via the comonomeric inclusions. The use of inverse vulcanization, which is the direct copolymerization of elemental sulfur, is highlighted as a facile method to prepare polymeric materials with a high content of S-S bonds for use as active cathode materials. The second chapter focuses on the synthesis and polymerization of a novel bifunctional monomer containing both a styrenic group to access free radical polymerization and a propylenedioxythiophene (ProDOT) to install conductive polymer pathways upon an orthogonal oxidative polymerization. The styrenic ProDOT monomer (ProDOT-Sty) was successfully applied to a two-step sequential polymerization where the styrenic group was first leveraged in a controlled radical polymerization (CRP) to afford well defined linear homo- and block polymer precursors with pendant electropolymerizable ProDOT moieties. Subsequent treatment of the these linear polymer precursors with an oxidant in solution enabled the oxidative polymerization of the pendant ProDOT groups to install conductive polythiophene inclusions. Although the synthesis and CRP of ProDOT-Sty was novel, the key advance in this work was successful demonstration that sequential radical and oxidative polymerizations could be carried out to install conductive polymer pathways through an otherwise nonconductive polymer matrix. The third chapter expands upon the use of ProDOT-Sty to install conductive polymer pathways through a sulfur copolymer matrix. The highly electrically insulating nature of elemental sulfur precludes its direct use as a cathode in Li-S batteries and thus the use of ProDOT-Sty in the preparation of a high sulfur content copolymer with conductive inclusions was targeted to improve electrical properties. Inverse vulcanization of elemental sulfur with ProDOT-Sty and a minimal amount of 1,3-diisopropenylbenzene (DIB) was first completed to afford a sulfur rich copolymer with electropolymerizable side chains. Subsequently, the improved processability of the sulfur copolymer was exploited to prepare thin polymer films on electrode surfaces. The poly(ProDOT-Sty-𝑐𝑜-DIB-𝑐𝑜-sulfur) (ProDIBS) films were then subjected to oxidizing conditions via an electrochemical cell to invoke electropolymerization of the ProDOT inclusions and install conductive poly(ProDOT) pathways. Evaluation of the electrical properties with electrochemical impedance spectroscopy (EIS) revealed that the charge transfer resistance was reduced from 148 kΩ to 0.4 kΩ upon installation of the conductive poly(ProDOT) corresponding to an improvement in charge conductance of more than 95%. This also represented a key advance in expanding the scope of the inverse vulcanization methodology as the first example of utilizing a comonomer with a functional side chain. The fourth chapter focuses on expanding the scope of the inverse vulcanization polymerization methodology to include aryl alkyne based comonomers and the application of new these new sulfur copolymers as active cathode materials in Li-S batteries. The early work on developing inverse vulcanization relied heavily on the use of DIB as one of the few comonomers amenable to bulk copolymerization with elemental sulfur. One of the principal limitations in comonomer selection for inverse vulcanization is the solubility of the comonomer in molten sulfur. Generally it has been observed that aromatic compounds with minimal polarity are miscible and thus common classes of comonomers such as acrylates and methacrylates are immiscible and preclude their compatibility with inverse vulcanization. It was found that aryl alkynes are a unique class of compounds that are both miscible with molten sulfur and provide reactivity with sulfur centered radicals through the unsaturated carbon-carbon triple bonds. Additionally, it was found that internal alkynes were best suited for inverse vulcanization to preclude abstraction of the somewhat acidic hydrogen from terminal alkynes. 1,4-Diphenylbutadiyne (DiPhDY) was selected as a prototypical comonomer of this class of compounds for preparing high sulfur content copolymers via inverse vulcanization. Poly(sulfur-𝑐𝑜-DiPhDY) was prepared with various compositions of S:DiPhDY and these copolymers were formulated into cathodes for electrochemical testing in Li-S batteries. The poly(S-𝑐𝑜-DiPhDY) based cathodes exhibited the best performance reported at the time for a polymeric cathode material with the figure of merit of the first inverse vulcanizate to enable a cycle lifetime of up to 1000 cycles. The fifth chapter details the preparation of composite materials composed of a sulfur or copolymeric sulfur matrix with molybdenum disulfide (MoS₂) inclusions and the use of these materials for Li-S cathodes with rapid charge/discharge rate capabilities. The higher order lithium polysulfide redox products (e.g., Li₂S₈ Li₂S₆) generated during Li-S cycling are soluble in the electrolyte solution of the battery. The rate capability of the Li-S battery is thus fundamentally limited by mass transfer as these electroactive species must diffuse back to the cathode surface in order to undergo further reduction (discharge) or oxidation (charge). In order to limit the effective diffusion length of the soluble lithium polysulfides and therefore mitigate the diffusion limited rate, composite materials with fillers capable of binding the lithium sulfides were prepared. MoS₂ was selected as the filler as simulations had indicated lithium polysulfide had a strong binding interaction with the surface of MoS₂. Furthermore, it was demonstrated for the first time that metal chalcogenides such as MoS₂ readily disperse in molten sulfur which enabled the facile preparation of the composite materials in situ. The composites were prepared by first dispersing MoS₂ in liquid sulfur or a solution of liquid sulfur and DIB below the floor temperature of S₈ (i.e.<160 °C). The dispersions were then heated above the floor temperature of S₈ to induce ring opening polymerization of the sulfur phase and afford the composites. The composites were found to be potent active cathode materials in Li-S batteries enabling extended cycle lifetimes of up to 1000 cycles with excellent capacity retention. Furthermore, the composite materials were successful in enhancing the rate capability of the Li-S cathodes where reversible capacity of >500 mAh/g was achieved at the rapid rate of 5C (i.e. a 12 min. charge or discharge time).

論文(哲學碩士)--香港中文大學硏究院中國語言及文學學部,1994. / 參考文獻: leaves 211-221 / 梁家榮. / 引言 --- p.1 / Chapter 第一章： --- 李漁生平述要與考辨 --- p.6 / Chapter (一). --- 家世 --- p.8 / Chapter (二). --- 名字別號 --- p.13 / Chapter (三）. --- 生平槪要 --- p.18 / Chapter (四）. --- 李漁其人的評價 --- p.29 / 注釋 --- p.31 / Chapter 第二章： --- 小說版本眞僞及流傳問題 --- p.46 / Chapter (一). --- 無聲戲 --- p.46 / Chapter (二). --- 十二樓 --- p.57 / Chapter (三）. --- 合錦回文傳 --- p.62 / Chapter (四）. --- 肉蒲團 --- p.64 / Chapter (五). --- 小結 --- p.72 / 注釋 --- p.75 / Chapter 第三章： --- 題材與主題 --- p.88 / Chapter (一）. --- 題材上的特色 --- p.90 / Chapter (二）. --- 各篇主題之分析 --- p.97 / Chapter (三）. --- 主題具有「社會反論」的特點 --- p.103 / Chapter (四）. --- 題材與主題的關係和得失 --- p.112 / 注釋 --- p.114 / Chapter 第四章： --- 人物 --- p.120 / Chapter (一）. --- 喜劇化 --- p.121 / Chapter (二）. --- 類型化 --- p.128 / Chapter (三）. --- 自我寄托化 --- p.134 / Chapter (四）. --- 世俗化 --- p.140 / Chapter (五）. --- 小結 --- p.144 / 注釋 --- p.146 / Chapter 第五章： --- 情節結構 --- p.151 / Chapter (一）. --- 設置情節的手法 --- p.151 / Chapter (二）. --- 各篇結構的分析 --- p.158 / Chapter (三）. --- 結構的特色和優劣 --- p.172 / 注釋 --- p.174 / Chapter 第六章： --- 敘事藝術 --- p.176 / Chapter (一). --- 敘事輕 --- p.177 / Chapter (二). --- 敘事語言 --- p.188 / Chapter (三）. --- 敘事觀點 --- p.194 / Chapter (四）. --- 小結 --- p.198 / 注釋 --- p.200 / 結論 --- p.207 / 徵引書目 --- p.211 / 附錄：(一)李漁小說版本敘錄 --- p.222 / Chapter (二） --- 《無聲戲》、《連城璧》各本回目一覽表 --- p.227 / Chapter (三） --- 《十二樓》回目表 --- p.228 / Chapter (四） --- 李漁小說硏究資料索引（1911-1994.3) --- p.229

章羣. / 附校勘表. / 論文(碩士) -- 香港中文大學, 1967. / 參考文獻: leaves 93-100. / Fu xiao kan biao. / Zhang Qun. / Lun wen (shuo shi) -- Xianggang Zhong wen da xue, 1967. / Can kao wen xian: leaves 93-100. / Chapter 第一章 --- 供詞真假問題的提出和解決 --- p.5 / Chapter 第一節 --- 羅爾綱的研究 --- p.6 / Chapter 第二節 --- 判斷供詞真假的標準問題 --- p.9 / Chapter 第三節 --- 供詞的真假問題 --- p.16 / Chapter 第四節 --- 供詞被删改說 --- p.22 / Chapter 第二章 --- 李秀成投降的誠偽問題 --- p.38 / Chapter 第一節 --- 羅爾網的偽降說 --- p.38 / Chapter 一 --- 效法姜維偽降說 --- p.39 / Chapter 二 --- 保存實力偽降說 --- p.42 / Chapter 三 --- 苦肉緩兵計說 --- p.44 / Chapter 第二節 --- 同意和及反對的意見 --- p.48 / Chapter 第三章 --- 供詞的幾個版本和校勘 --- p.66 / Chapter 第一節 --- 關於版本的說明 --- p.66 / Chapter 第二節 --- 箋證本」的脫漏和錯誤 --- p.67 / Chapter 第三節 --- 從校勘看供詞的書法和用詞特點 --- p.71 / Chapter 第四節 --- 脫漏和錯誤與史實的關係 --- p.72 / Chapter 第四章 --- 結論 --- p.78 / Chapter 第一節 --- 供詞真假研究中的問題 --- p.78 / Chapter 第二節 --- 投降誠偽研究中的問題 --- p.80 / Chapter 第三節 --- 新舊考據和史觀 --- p.83 / Chapter 第四節 --- 幾個有關的問題 --- p.87 / Chapter 附： --- 校勘說明 / 供詞四個版本校勘表

Thesis (M.A.)--香港中文大學. / Manuscript. / Includes bibliographical references (leaves 248-253). / Thesis (M.A.)--Xianggang Zhong wen da xue. / 目錄 --- p.1 - 4 / Chapter 第一章 --- 時代與社會背景 --- p.5 - 51 / Chapter 第一節 --- 時代背景 / Chapter (一) --- 黨爭 / Chapter (二) --- 藩鎮跋扈 / Chapter (三) --- 宦官專橫 / Chapter (四) --- 外患 / Chapter 第二節 --- 社會背景 / Chapter (一) --- 道教大盛 / Chapter (二) --- 薦舉之風 / Chapter (三) --- 艷體流行 / Chapter 第三節 --- 對李義山的影響 / Chapter 第二章 --- 李義山生平 --- p.52 - 79 / Chapter 第三章 --- 李義山詩的數量與體裁 --- p.80 - 81 / Chapter 第四章 --- 李義山詩的思想內容 --- p.82 - 135 / Chapter (一) --- 諷喻詩 / Chapter (二) --- 詠懷詩 / Chapter (三) --- 抒情詩 / Chapter (四) --- 無題詩 / Chapter (五) --- 其他 / Chapter 第五章 --- 李義山詩的藝術 --- p.136 - 157 / Chapter (一) --- 朦朧的詩景與神秘的色彩 / Chapter (二) --- 象徵的手法 / Chapter (三) --- 精妙的音律 / Chapter (四) --- 穠麗的風格 / Chapter 第六章 --- 李義山對詩的貢獻和影響 --- p.158 - 173 / Chapter (一) --- 創造了無題詩 / Chapter (二) --- 為唯美文學確立了地位 / Chapter (三) --- 西崑之祖 / Chapter (四) --- 詩學楷模 / Chapter 第七章 --- 李義山詩的評價 --- p.174 - 197 / Chapter (一) --- 與李義山同時人物的意見 / Chapter (二) --- 唐以後歷代對義山詩的評價 / Chapter (三) --- 以近代美學觀點看李義山的詩 / Chapter (附) --- 李義山年譜 --- p.198 - 247 / 參考書目 --- p.248 - 253

Developing a sustainable energy infrastructure for the 21st century requires the large scale development of renewable energy resources. Fully exploiting these inherently intermittent supplies will require advanced energy storage technologies, with rechargeable Li-ion and Na-ion batteries considered highly promising for both vehicle electrification and grid storage applications. However, the performance required of battery materials has not been achieved, and significant improvements are needed. Modern computational techniques allow the elucidation of structure-property relationships at the atomic level and are valuable tools in providing fundamental insights into novel materials. Therefore, in this thesis a combination of atomistic simulation and ab initio density functional theory (DFT) techniques have been used to study a number of potential battery cathode materials. Firstly, Na2FePO4F and NaFePO4 are interesting materials that have been reported recently as attractive positive electrodes for Na-ion batteries. Here, we report their Na-ion conduction behaviour and intrinsic defect properties using atomistic simulation methods. Na+ ion conduction in Na2FePO4F is predicted to be two-dimensional (2D) in the interlayer plane. Na ion migration in NaFePO4 is restricted to the [010] direction along a curved trajectory, leading to quasi-1D Na+ diffusion. Furthermore, Na/Fe antisite defects are predicted to have a lower formation energy in NaFePO4 than Na2FePO4F. The higher probability of tunnel occupation with a relatively immobile Fe2+ cation - along with a greater volume change on redox cycling - contributes to the poor electrochemical performance of NaFePO4. Secondly, work on the Na2FePO4F system is extended to include investigation of the surface structures and energetics. The equilibrium morphology is found to be essentially octagonal, compressed slightly along the [010] direction, and is dominated by the (010), (021), (122) and (110) surfaces. The calculated growth morphology is a more ``rod-like'' nanoparticle, with the (021), (023), (110) and (112) planes predominant. The (010) surface lies parallel to the Na layers in the ac plane and is unlikely to facilitate Na+ intercalation. As such, its prominence in the equilibrium morphology, and absence from the growth morphology, suggests nanoparticles synthesised in a kinetically limited regime should provide higher rate performance than those synthesised in close to equilibrium conditions. Surface redox potentials for Na2FePO4F derived using DFT vary between 2.76 - 3.37 V, in comparison to a calculated bulk cell voltage of 2.91 V. Most significantly, the lowest energy potentials are found for the (130) and (001) planes suggesting that upon charging Na+ will first be extracted from these surfaces, and inserted lastly upon discharging. Thirdly, the mixed phosphates Na4M3(PO4)2P2O7 (M=Fe, Mn, Co, Ni) are explored as a fascinating new class of materials reported to be attractive Na-ion cathodes, displaying low volume changes upon cycling indicative of long lifetime operation. Key issues surrounding intrinsic defects, Na-ion migration mechanisms and voltage trends have been investigated through a combination of atomistic energy minimisation, molecular dynamics and DFT simulations. The MD results suggest Na+ diffusion extends across a 3D network of migration pathways with an activation barrier of 0.20-0.24 eV, and diffusion coefficients (DNa) of 10-10-10-11 cm2s-1 at 325 K, suggesting high rate capability. The cell voltage trends, explored using DFT methods, indicate that doping the Fe-based cathode with Ni can significantly increase the voltage, and hence energy density. Finally, DFT simulations of K+-stabilised α-MnO2 have been combined with aberration corrected-STEM techniques to study the surface energetics, particle morphologies and growth mechanism. α-K0.25MnO2 grown through a hydrothermal synthesis method is found to produce primary nanowires with preferential growth along the [001] direction. Primary nanowires attach through a shared (110) interface to form larger secondary nanowires. This is in agreement with DFT simulations with the {100}, {110} and {211} surfaces displaying the lowest surface energies. The ranking of surface energies is driven by Mn coordination environments and surface relaxation. The calculated equilibrium morphology of α-K0.25MnO2 is consistent with the observed primary nanowires from high resolution electron microscopy images.

Fullerenes have highly excited electronic states with interesting properties for possible wide ranging applications including in electronics. These highly excited, Rydberg-like states, so-called superatom molecular orbitals (SAMOs), are diffuse low-angular momenta states with molecular orbitals centred on the hollow fullerene core. The SAMOs can be detected by femtosecond photoelectron spectroscopy (PES) and characterised by photoelectron angular distributions (PADs) combined with time-dependent density functional theory (TD-DFT) calculations. The photoelectron spectra of C60 and C70 show a peak structure below kinetic energies corresponding to the photon energy, superimposed on a thermal electron background. This peak structure was assigned to one-photon ionisation of the SAMO states based on PAD and TD-DFT. In this thesis, studies of the fullerene species C82 and Sc3N@C80 revealed PES and PAD with similar features to C60 and C70. The SAMO peaks became less prominent compared to the thermal electron background for increasing molecular size and decreasing symmetry, and were almost absent for the endohedral species. To provide more information about the influence of encapsulated atoms in the fullerene cage on the SAMO states, experiments on Li@C60 have been carried out. A lower thermal electron emission temperature and a splitting of the SAMO peaks has been observed for Li@C60 compared to C60. Nevertheless the binding energies are remarkably similar in all investigated fullerenes, which is important for any applications. Since the binding energies are about the same, but the ionisation potentials of the fullerenes are different, the excitation energy to the SAMOs scales with the ionisation energy. The reasons for the well-pronounced peak structure of the SAMO states in the PES of C60 could be explained by the similarity of the SAMOs to Rydberg states along with the higher photoionisation probabilities compared to valence states which were modelled by Benoît Mignolet and Françoise Remacle. As the SAMOs are highly excited electronic states, like Rydberg states, the potential energy surface of the neutral molecule and the ionised molecule are similar. Therefore the vibrational energy is conserved in the molecule during the photoionisation on the femtosecond time scale. The TD-DFT calculations on C60, carried out by Benoît Mignolet and Françoise Remacle, revealed the photoionisation probabilities of the SAMOs to be at least three orders of magnitude higher than for non-SAMOs for the applied experimental conditions. To test the prediction of the model, the relative photoionisation probabilities of the s-SAMO to p-SAMO and the s-SAMO to d-SAMO were obtained experimentally from the PES at various photon energies (2-3.5 eV) within this work. The analysis indicates remarkable agreement between the experiment and the theoretical values. Further quantum chemical calculations on a series of polycyclic aromatic hydrocarbons (PAHs) were carried out within this thesis, which revealed similar Rydberg-like molecular orbitals in analogy to the SAMOs in fullerenes. The first series included benzene, naphthalene, anthracene, tetracene, pentacene and hexacene. The second series consisted of phenanthrene, pyrene and coronene. Finally, the third series covered cubane, adamantane and dodecahedral C20. All modelled molecules showed diffuse, excited electronic states similar to the SAMOs. Within each series the binding energies of these states decrease with increasing molecular size as well as the ionisation energies, except for the 3rd series. A comparison between all series shows that the binding energies of the states for the 3rd series (the 3-D series) are slightly higher than for the 1st and 2nd series in relation to similar molecular size. The results of the coronene calculations are compared to experimental photoelectron spectra and are shown to be in good agreement with the experiments.

Studies over the past several years have shown that children with language impairment (LI) have greater difficulty in social situations than typically developing children. More specifically, studies have shown that children with LI have more difficulty with dissemblance. This study was conducted to assess whether these children are less likely to dissemble in real-life situations. Forty-four children aged 7 to 11 years (22 LI and 22 typically developing) were presented with four situations designed to elicit dissemblance. Their reactions were scored and compared. The results of this study showed subtle differences between children with LI and typically developing children. Children with LI were more likely to display emotions, and the typically developing children were more likely to have non-committal and dissembled responses. These tasks were pilots, and further research is suggested.