Key dynamic processes at nano-scale, such as graphene hydrogenation and fluorination, and carbon nanotube (CNT) growth, cannot be observed in situ in real time. Nevertheless, such processes can be studied through complementary computational methods. This work simulates three important catalytic processes representing the growth of graphitic structures and functionalized graphene. The spillover phenomenon, which has been considered promising for efficient hydrogen storage, includes transfer of H from a metal catalyst to a graphitic receptor, to finally form a graphane island. Although, the spillover is energetically unfavorable to occur on pristine graphene, catalyst saturation provides a way for hydrogen adsorption on the receptor. Ab initio calculations show that the H chemical potential can be increased to a spillover favorable range. Unlike in graphane, upon graphene fluorination different stoichiometric phases form without a nucleation barrier, with the complete CF phase being thermodynamically most stable. After fluorination, graphene electronic properties are transformed from metallic to semiconducting. First-principles and tight-binding methods are used to investigate the patterning of nanoroads and quantum dots on these phases, combining metallic and semiconducting properties on the same sheet. In catalyzed CNT growth the metallic catalyst plays a fundamental role in cap nucleation. Such a mechanism cannot be seen in experiment, nor can it be simulated by first-principles due to its time-scale, yet it can be simulated through molecular dynamics. Tuning the metal-C interaction controls the condition for growth or encapsulation: Surface carbon-diffusion limits the growth below 600 K, and at higher temperatures they depend on cap lift-off. Such tuning can be done through catalyst alloying, as shown through ab initio simulations for Ni-Fe and Cu-Fe bimetallic catalysts. Catalyst shape also plays an important role in CNT growth. The minimization of the Ni surface energy defines the equilibrium crystal shape. Catalyst reshaping is analyzed through C adsorption by first-principles and reactive force fields. The Wulff-construction suggests a significant reduction of the surface energy anisotropy upon C adsorption, based on which a continuum phenomenological model that considers catalyst reshaping in CNT nucleation is formulated. This thesis explains the growth of graphitic structures and functionalized graphene at nano-scale through computational simulations.

The investigation and control of molecular properties is currently a dynamic research field. Here I present molecular level studies of porphyrin molecules adsorbed on metal surfaces via Low Temperature Scanning Tunneling Microscopy/Spectroscopy (STM/STS), supported by complementary X-ray absorption experiments. Intermolecular and molecule-surface interactions of tetrapyrdil porphyrin (TPyP) on Ag(111) and Cu(111) were investigated. TPyP self-assembles on Ag(111) over a wide sample temperature range into large, highly-ordered 2D chiral domains. By contrast, adsorption of TPyP on the more reactive Cu(111) leads to temperature dependent assemblies, governed decisively by the strong substrate influence. The increased metal-surface interactions on Cu(111) are accompanied by a conformational distortion of the porphyrin macrocycle. The TPyP’s pyridil groups were coordinated with single iron molecules, forming metal-organic complexes. Furthermore, the porphyrin’s macrocycle was metalated by exposing a layer of well-ordered TPyP to an iron atom beam, demonstrating a novel approach towards the fabrication of metallo-tetraaryl porphyrins performed in two dimensions under ultrahigh vacuum conditions. This method was similarly used to form lanthanideporphyrinates by coordinating tetraphenyl porphyrin (TPP) macrocycles with cerium. The influence of the metal center on the porphyrins’ electronic structure was investigated via STS for TPP, TPyP,Fe−TPyP, Fe−TPP, Ce−TPP, and Co−TPP, whereby the inhomogenous electron density distribution associated with individual frontier orbitals were imaged via dI/dV mapping. The symmetry and form of the molecular orbitals could be directly correlated to the saddle-shaped conformational adaptation for the case of Co −TPP.

The investigation and control of molecular properties is currently a dynamic research field. Here I present molecular level studies of porphyrin molecules adsorbed on metal surfaces via Low Temperature Scanning Tunneling Microscopy/Spectroscopy (STM/STS), supported by complementary X-ray absorption experiments. Intermolecular and molecule-surface interactions of tetrapyrdil porphyrin (TPyP) on Ag(111) and Cu(111) were investigated. TPyP self-assembles on Ag(111) over a wide sample temperature range into large, highly-ordered 2D chiral domains. By contrast, adsorption of TPyP on the more reactive Cu(111) leads to temperature dependent assemblies, governed decisively by the strong substrate influence. The increased metal-surface interactions on Cu(111) are accompanied by a conformational distortion of the porphyrin macrocycle. The TPyP’s pyridil groups were coordinated with single iron molecules, forming metal-organic complexes. Furthermore, the porphyrin’s macrocycle was metalated by exposing a layer of well-ordered TPyP to an iron atom beam, demonstrating a novel approach towards the fabrication of metallo-tetraaryl porphyrins performed in two dimensions under ultrahigh vacuum conditions. This method was similarly used to form lanthanideporphyrinates by coordinating tetraphenyl porphyrin (TPP) macrocycles with cerium. The influence of the metal center on the porphyrins’ electronic structure was investigated via STS for TPP, TPyP,Fe−TPyP, Fe−TPP, Ce−TPP, and Co−TPP, whereby the inhomogenous electron density distribution associated with individual frontier orbitals were imaged via dI/dV mapping. The symmetry and form of the molecular orbitals could be directly correlated to the saddle-shaped conformational adaptation for the case of Co −TPP.

Mémoire numérisé par la Division de la gestion de documents et des archives de l'Université de Montréal

Les phases MAX sont des carbures ou des nitrures ternaires nano-lamellaires comportant un métal de transition (M), un élément des colonnes 13-16 (A), X=C ou N.Ces phases combinent certaines des meilleures propriétés des céramiques à celles des métaux. Leurs propriétés physiques (rigidité, résistance aux chocs mécaniques et thermiques, bonnes conductivités thermique et électrique), associées à la possibilité d’usinage, les rend très attractives en termes d’applications technologiques potentielles.En 2011, il a été établi qu’un traitement à l’acide fluorhydrique (HF) des phases MAX comprenant de l’aluminium permet une élimination sélective des plans d’atomes Al, avec pour résultat la formation de matériaux bi-dimensionnels (2D) appelés MXènes pour souligner la perte des atomes de Al. Ces nouveaux membres de la famille des matériaux 2D sont plus résistants, chimiquement plus polyvalents et possèdent une conductivité supérieure à nombre d’autres matériaux. Ils se révèlent par conséquent très intéressants pour de nouvelles applications, par exemple pour des systèmes de délivrance de médicaments in vivo, le stockage d’hydrogène, ou pour remplacer d’autres matériaux dans des batteries, le traitement des eaux usées ou divers capteurs.Dans cette thèse, nous présentons notre travail sur la synthèse, la caractérisation structurale et le transport électronique dans les phases MAX et leurs dérivés 2D, les MXènes. En ce qui concerne les phases MAX, et motivés par les propriétés fortement anisotropes attendues de tels matériaux nano-lamellaires, produire des monocristaux massifs est le moyen le plus naturel d’obtenir des échantillons où l’anisotropie des propriétés physiques peut être sondée expérimentalement. En utilisant avec succès la méthode de croissance en solution à haute température associée à un refroidissement lent, nous avons obtenu des monocristaux de divereses phases MAX, incluant Cr2AlC, V2AlC, Ti3SiC2, etc.La caractérisation structurale confirme le caractère mono-cristallin des échantillons. Expérimentalement, nous avons acquis un jeu exhaustif de mesures de magnéto-transport de monocristaux en fonction de la température et du champ magnétique. De plus, nous obtenons un rapport d’anisotropie très important entre la résistivité dans le plan ab et celle parallèle à l’axe c, allant de plusieurs centaines à plusieurs milliers. A partir des courbes de magnétorésistance et d’effet Hall, nous avons étudié en détail le comportement du transport dans le plan basal. D’un point de vue théorique, nous avons proposé un modèle général mais simple pour décrire les propriétés de magnéto-transport d’électrons presque libres dans des métaux 2D hexagonaux. Ce modèle a été modifié pour être appliqué aux propriétés de transport des phases MAX nano-lamellaires.En ce qui concerne les MXènes, nous avons synthétisé avec succès des écailles de MXènes V2CTx de grande surface à partir du traitement HF conventionnel de monocristaux de V2AlC. La délamination mécanique de ces écailles multi-couches de V2CTx en échantillons comportant peu de monocouches a aussi été réalisée. Nous avons établi la morphologie typique de ces couches à partir d’images de microscopies MEB ou TEM. A partir d’analyse EDX, nous concluons que les terminaisons -OH dominent et sont les plus stables énergétiquement. Nous détaillons ensuite le procédé de fabrication des dispositifs électriques utilisés pour obtenir les résultats de mesures de transport électrique jusqu’à basse température. Nous avons obtenu avec succès des résultats originaux sur les MXènes V2CTx, avec une valeur moyenne de résistivité de l’ordre de 2 × 10-5 ohmm. La mesure d’effet de champ indique une mobilité de 22.7 cm2/Vs. Du fait de l’intensité des recherches portées actuellement sur les MXènes, nous espérons que ces résultats contribueront de manière significative à une meilleure compréhension de cette classe de matériaux et de la façon dont leurs propriétés peuvent être contrôlées. / MAX phases are layered early transition metal ternary carbides and nitrides so called because they are composed of M, an early transition metal, A, a group A element and X is C and/or N. MAX phase structure is composed of near close-packed planes of M atoms with the X atoms occupying all the octahedral sites between them. Their physical properties (stiffness, damage and thermal shock resistance, high thermal and electrical conductivity) along with the fact they are readily machinable, make them extremely attractive in terms of the potential technological applications.In 2011, it was discovered that by immersing Al-containing MAX phases in HF acid, it was possible to selectively etch the Al, resulting in two-dimensional (2D) materials, that were labeled MXene to denote the removal of the A-group element and make the connection to another conducting 2D material, graphene. This new member of 2D materials family owns stronger, more chemically versatile, and have higher conductivity than other materials. As such they are highly interesting on new applications, e.g. specialized in vivo drug delivery systems, hydrogen storage, or as replacements of common materials in e.g. batteries, sewage treatment, and sensors.In this thesis, as its self-telling title indicated, we present our work on the synthesis, structural characterization and the electron transport in the MAX phases and their 2D derivatives, MXenes.For MAX phase: motivated by the theoretically expected anisotropic properties of these layered materials, producing bulk single crystals is a natural way to obtain samples where the anisotropy of the physical properties can be experimentally probed. Also, knowledge of low-temperature behavior of single crystal is vital because it can provide insight into MAX intrinsic physical properties. Using high temperature solution growth and slow cooling technique, several MAX phases single crystals have been successfully grown, including Cr2AlC, V2AlC, Ti3SiC2, etc. Structural characterization confirms the single crystalline character of the samples. Experimentally, a set of experimental data was obtained from single crystals of V2AlC and Cr2AlC as a function of temperature and magnetic field. In particular, we obtain a very high ratio between the in-plane and parallel to the c-axis resistivity, which is very substantial, in the range of a few hundreds to thousands. From MR and Hall effect measurement, in-plane transport behaviors of MAX phases have been studied. The extracted mobility is in the range from 50 to 120 cm2/V·s, which is the same order of magnitude of polycrystalline sample. Theoretically, a general, yet simple model was proposed for describing the weak field magneto-transport properties of nearly free electrons in two-dimensional hexagonal metals. It was then modified to be applicable for the transport properties of layered MAX phases.For MXene: Large scale V2CTx MXene flakes was successfully synthesized by conventional HF-etching of V2AlC single crystals. Mechanical delamination of multilayered V2CTx flakes into few layer flakes and transfer on Si/SiO2 substrate was also achieved. Structural characterization demonstrated an enlarged interplane distance, while prior DMSO intercalation seems to have no effect on this type of MXenes. From EDS results, we concluded that -OH terminations on V2CTx is the dominated, and the most energetically favorable, compared to -F and -O functional groups. We then detail the electrical device fabrication process and proceed with electrical measurements results, performed down to low temperature, with the aim to extract useful information on charge carrier behavior. We successfully obtained some first hand transport data on V2CTx MXenes, the average value for the resistivity of V2CTx MXenes is 2 × 10-5 Ω ∙m, which is in consistent with reported other MXene samples. The mobility, 22.7 cm2/V·s , which stays in the same order of magnitude as its parent MAX phase.

SOUSA, Duarte José Pereira de. Transporte eletrônico em anéis quânticos de grafeno. 2015. 83 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2015. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2016-01-05T19:55:02Z No. of bitstreams: 1 2015_dis_djpsousa.pdf: 9267324 bytes, checksum: 1dab83c7a9473498a415cb6cb9e5bf4b (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2016-01-05T19:55:40Z (GMT) No. of bitstreams: 1 2015_dis_djpsousa.pdf: 9267324 bytes, checksum: 1dab83c7a9473498a415cb6cb9e5bf4b (MD5) / Made available in DSpace on 2016-01-05T19:55:40Z (GMT). No. of bitstreams: 1 2015_dis_djpsousa.pdf: 9267324 bytes, checksum: 1dab83c7a9473498a415cb6cb9e5bf4b (MD5) Previous issue date: 2015 / In this work, we propose a current switch device that exploits the phase acquired by a charge carrier as it tunnels through a potential barrier in graphene in the ballistic regime without the need of the presence of a gap in the spectrum. The system acts as an interferometer based on an armchair graphene quantum ring, where the phase difference between interfering electronic wave functions for each path can be controlled by tuning the height of a potential barrier in the ring arms. By varying the parameters of the potential barriers the interference can become completely destructive. We demonstrate how this interference effect can be used for developing a simple graphene-based logic gate. / Neste trabalho, é proposto um dispositivo de controle de corrente que explora a fase adquirida por um portador de carga quando este tunela através de uma barreira de potencial no grafeno no regime balístico sem a necessidade da presença de um gap no espectro de energias. O sistema atua como um interferômetro baseado em um anel quântico de grafeno com bordas armchair, onde a diferença de fase entre as funções de onda para elétrons que tomam diferentes caminhos pode ser controlada através da intensidade das barreiras de potencial nos braços do anel. Variando os parâmetros das barreiras a interferência pode tornar-se completamente destrutiva. É demonstrado como esse efeito de interferência pode ser utilizado para o desenvolvimento de portas lógicas simples baseadas em grafeno.

Submitted by Simone Souza (simonecgsouza@hotmail.com) on 2018-04-23T13:34:43Z No. of bitstreams: 1 DISS_2015_ Francisco Nascimento Silva.pdf: 1996438 bytes, checksum: 4596ba861613a14069c8d5f5297e14a9 (MD5) / Approved for entry into archive by Jordan (jordanbiblio@gmail.com) on 2018-05-14T17:05:10Z (GMT) No. of bitstreams: 1 DISS_2015_ Francisco Nascimento Silva.pdf: 1996438 bytes, checksum: 4596ba861613a14069c8d5f5297e14a9 (MD5) / Made available in DSpace on 2018-05-14T17:05:11Z (GMT). No. of bitstreams: 1 DISS_2015_ Francisco Nascimento Silva.pdf: 1996438 bytes, checksum: 4596ba861613a14069c8d5f5297e14a9 (MD5) Previous issue date: 2015-12-10 / CAPES / Realizamos neste trabalho, estudo das propriedades ópticas e eletrônicas dos N,N’-bis(salicilidenos), com seu composto de coordenação de Lantânio (III) - La(III), em solução e em estado sólido, para avaliar seu potencial numa possível aplicação em dispositivos semicondutores orgânicos. As amostras de salicilidenos e do composto de coordenação de La(III) foram sintetizadas pela metodologia clássica. Os salicilidenos são bases de Schiff, e podem ser usados como camada ativa, dopantes ou ligantes quando coordenados a metais de transição, pois geram compostos de coordenação fluorescentes ou fosforescentes, tais como o composto de La(III). Neste trabalho foram sintetizados: N,N’-bis(salicilideno) 3,4-diaminobenzofenona-sal-3,4-benzophen (KG-21), e seu composto de La(III); bis[N,N’-bis(salicilideno)-3,4- diaminobenzofenona] lantâniato(III) de sódio, Na[La(sal-3,4- benzophen)2]; Na[La(KG-21)2]. O estudo das propriedades foi realizado através das caracterizações estrutural e fotofísica do ligante livre e de seu composto de coordenação de La(III), em soluções de Dimetilsufóxido (DMSO), Clorofórmio (CHCl3) e também em estado sólido como filmes finos usando a técnica Casting e Spin-Coating. Na caracterização estrutural utilizou-se as técnicas de espectroscopia vibracional FTIR e de espectroscopia eletrônica (UV-vis), enquanto que na caracterização fotofísica foram utilizadas as técnicas de fluorescência estacionária e resolvida no tempo. Conforme a literatura outros íons trivalentes de terras raras, Európio, Térbio e o Túlio, vem sendo utilizados, como centros emissores de luz, em dispositivos semicondutores orgânicos e, existem trabalhos que indicam a sua utilização como camada ativa eletroluminescente. Dessa forma o composto de La(III) possui boas propriedades ópticas para aplicação em dispositivos do tipo: Diodo Orgânico Emissor de Luz (OLED), Célula Solar Fotovoltaica Orgânica (OPV) e Biossensor. / We conduct at this work, the study of the optical and electronic properties of the N,N'-bis (salicylidene), with their coordination compound of lanthanum (III) - La (III), in solution and in the solid state, to evaluate its potential in a possible application in organic semiconductor devices. The samples of salicylidene and their, coordination compound of La(III); were synthesized by the classical methodology. The salicylidenes are Schiff bases and can be used as active layer, dopants or ligands; when coordinated to transition metals because they generate coordination compounds fluorescent or phosphorescent, such as compound of La(III). In this work were synthesized: N, N'-bis (salicylidene) -3,4-diaminobenzophenone - sal-3.4-benzophen (KG-21), and its compound La (III); bis[N,N'-bis(salicylidene)-3,4- diaminobenzophenone] lantâniato(III) sodium, Na[La(sal-3,4-benzophen)2]; Na[La(KG-21)2]. The study of the properties was performed out through the structural and photophysic characterization the free ligand and their coordination compounds of La(III); in solutions, dimethylsulfoxide (DMSO), Chloroform (CHCl3) and also in solid state as thin films using the technique Casting and Spin-Coating. In the structural characterization was utilized the techniques FTIR vibrational spectroscopy and electronics spectroscopy (UV-vis), whereas in the photophysical characterization techniques were used fluorescence stationary and timeresolved. According to the literature other rare earth trivalent ions, Europium, Terbium and Thulium, it has been used as light emitting centers, in organic semiconductor devices, there are studies indicating their use as active layer electroluminescent. Thus the compound of La (III) has good optical properties for use in devices of type: Organic Light Emitting Diode (OLED), solar cell Organic Photovoltaic (OPV) and Biosensor.

Ce travail de thèse repose sur deux axes d'étude : (i) l'influence des éléments légers solides, B et C sur la stabilité des phases binaires U-Si, et (ii) la recherche de nouvelles phases et leurs caractérisations physiques dans le système ternaire U-Pt-Si. Des ajouts mineurs de carbone ou de bore au sein d'échantillons U-Si ont montré que la formation de la phase de composition U₅Si₄ était corrélée à la présence de ces éléments légers, conduisant à mettre en doute son existence au sein du système binaire U-Si. Afin d'étudier le potentiel du bore comme simulant des non-métaux de la seconde période (C, N, O), la section isotherme à 927 °C du diagramme de phases ternaire U-Si-B a été tracée, révélant des équilibres entre les axes U-B et U-Si majoritairement et l'existence d'une nouvelle phase U₂₀Si₁₆B₃ isotype du composé ternaire au carbone. Ces résultats tendent à montrer les spécificités physico-chimiques de chacun de ces éléments légers sur le diagramme de phase U-Si. L'étude du diagramme de phases ternaire U-Pt-Si a été effectuée pour la section isotherme à 900 °C. Elle a abouti à la découverte de 14 nouvelles phases, dont U₃Pt₆Si₄ et U₃Pt7Si, présentant des arrangements structuraux inédits. Au préalable de cette étude, un examen du système U-Pt a été entrepris pour la zone de composition 30-70 at.% Pt, conduisant à une nouvelle évaluation du diagramme de phases binaire, intégrant le nouveau composé U₃Pt₄. La température des transformations a été mesurée par ATD. Nos résultats couplés aux données de la littérature ont permis une modélisation par la méthode Calphad. Les caractérisations physiques du nouveau composé binaire U₃Pt₄, indique un comportement de fermion lourd ordonné ferromagnétiquement en dessous de Tc = 7(1)K. En parallèle de ces travaux, l'étude de la famille U₃TGe₅ de type structural anti-Hf₅CuSn₃ a permis la découverte de neuf nouveaux composés pour T = V, Cr, Mn, Zr, Nb, Mo, Hf, Ta et W en plus du composé U₃TiGe₅ déjà répertorié. Leurs propriétés magnétiques et électroniques ont été évaluées, révélant des composés aux corrélations électroniques modérés avec des comportements évoluant en fonction du nombre d'électrons de valence du métal de transition d. Pour les composés avec T = Ti et V des corrélations entre ondes de densités de spin et de charge sont suspectées en dessous de la température d'ordre magnétique. / Two main research axes were defined for this Ph-D work : (i) studying the effect of light elements (B, C) on the stability of U-Si compounds, and (ii) identifying and physically characterizing new phases in the U-Pt-Si system. Minor additions of carbon and boron in U-Si samples revealed that the formation of U₅Si₄ would be correlated to the presence of these light elements, questioning its existence in the U-Si system. To evaluate the boron potential as a stimulant for non-metallic light elements of the second period (C, N, O), the isothermal section of the ternary phase diagram U-Si-B has been drawn at 927 °C, disclosing solid equilibrium mainly between the U-B and U-Si binary axes and the existence of the novel compound U₂₀Si₁₆B₃, isostructural to the carbon equivalent one. These results suggest a specific behavior for a given light element on the U-Si phase relations. The isothermal section at 900 °C of the U-Pt-Si ternary system was experimentally determined, leading to the discovery of 14 new phases, among which U₃Pt₄Si₆, U₃Pt₆Si₄ and U₃Pt7Si crystallized in their own structural type. As a prerequisite for this study, the phase relations in the U-Pt binary phase diagram were re-examined for the composition range 30 at.% and 70 at.% Pt, leading to a new assessment of the phase diagram which comprises the new U₃Pt₄ compound . The temperature of the transformations has been measured by DTA. By coupling our experimental results to the literature data, a modeling of the phase diagram by the Calphad method was performed. Physical characterizations of the new U₃Pt₄ compound revealed a moderate heavy fermion behavior, with ferromagnetic ordering below Tc = 7(1) K. As a side project, a study of the U₃TGe₅ family with the anti-Hf₅CuSn₃ structural type lead to the discovery of nine new compounds for T = V, Cr, Mn, Zr, Nb, Mo, Hf, Ta and W in addition to the previously reported U₃TiGe₅. Their magnetic and electronic properties were evaluated, disclosing moderate heavy-fermion compounds, with behavior evolving with valence electron count of the transition metal. For T = Ti, V compounds, correlation between spin and charge density waves are suspected below the magnetic ordering temperature.

The investigation and control of molecular properties is currently a dynamic research field. Here I present molecular level studies of porphyrin molecules adsorbed on metal surfaces via Low Temperature Scanning Tunneling Microscopy/Spectroscopy (STM/STS), supported by complementary X-ray absorption experiments. Intermolecular and molecule-surface interactions of tetrapyrdil porphyrin (TPyP) on Ag(111) and Cu(111) were investigated. TPyP self-assembles on Ag(111) over a wide sample temperature range into large, highly-ordered 2D chiral domains. By contrast, adsorption of TPyP on the more reactive Cu(111) leads to temperature dependent assemblies, governed decisively by the strong substrate influence. The increased metal-surface interactions on Cu(111) are accompanied by a conformational distortion of the porphyrin macrocycle. The TPyP’s pyridil groups were coordinated with single iron molecules, forming metal-organic complexes. Furthermore, the porphyrin’s macrocycle was metalated by exposing a layer of well-ordered TPyP to an iron atom beam, demonstrating a novel approach towards the fabrication of metallo-tetraaryl porphyrins performed in two dimensions under ultrahigh vacuum conditions. This method was similarly used to form lanthanideporphyrinates by coordinating tetraphenyl porphyrin (TPP) macrocycles with cerium. The influence of the metal center on the porphyrins’ electronic structure was investigated via STS for TPP, TPyP,Fe−TPyP, Fe−TPP, Ce−TPP, and Co−TPP, whereby the inhomogenous electron density distribution associated with individual frontier orbitals were imaged via dI/dV mapping. The symmetry and form of the molecular orbitals could be directly correlated to the saddle-shaped conformational adaptation for the case of Co −TPP. / Science, Faculty of / Physics and Astronomy, Department of / Graduate

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