Phonon properties of AB (Bernal) stacked bilayer graphene (BLG) with various types of defects have been investigated theoretically. Forced Vibrational (FV) method has been employed to compute the phonon modes of disordered BLG. A downward linear shift of E2g mode frequencies has been observed with an increasing amount of defect concentration. Moreover, two identical E2g peaks have been observed in PDOS of the bilayer system where the individual layer contains 12C and 13C atoms respectively. From computed typical mode patterns of in-plane K-point optical mode phonons, it has been noticed that phonons become strongly localized around a few nanometers area at the presence of defects and localized modes increase with the increasing amount of defect concentration. The edge effect on the localized phonon modes has also been discussed for bilayer armchair graphene nanoribbons (BiAGNRs). The impact of defects on the phonon conduction properties has also been studied for BiAGNRs. My investigated results can be convenient to study the thermal conductivity and electron-phonon interaction of bilayer graphene-based nanodevices and to interpret the Raman and infrared spectra of disordered system.

One of the most common concern among patients who need orthodontic treatment is treatment duration. The ability to accelerate orthodontic tooth movements would be beneficial to reduce the undesired side-effects of prolonged treatment. Methods have been used in conjugate with common orthodontic appliances to shorten the treatment. One of them is to use vibrational force (VF), which is non-invasive. The VF stimulates bone modeling and remodeling, which is essential to tooth movement. However, commercial devices used in the clinic failed to deliver consistent outcomes. The effects of the VF highly depend on its intensity the tooth receives. There must be a range of stimulation that optimizes the effects. The stimulation outside the range either have no effects or creates damages, which adversely affects the orthodontic treatment. Since these devices have generic mouthpiece and teeth are in different heights, hence some teeth cannot get force stimulation and others may be overloaded. The current designs also do not have ability to adjust the level of VF intensity that individual tooth needs, as in some cases orthodontists are required to move a tooth faster than others or even slower, which needs the device to be personalized. Therefore, the primary cause of inconsistent clinical outcomes is the inadequate design of the mouthpiece of the current device. The goal of this study is to design a better vibratory device that not only guarantees VF delivery but also enables orthodontists to control the level of VF on the individual tooth, which meets the patient’s treatment needs. This is a preliminary study to understand the effects of different design parameters affecting the VF distribution on teeth. A finite element model, which consists of human upper and lower jaws in their occlusal positions and a mouthpiece, xii was created. The VF was from a vibratory source with a peak load of 0.3N and specified frequencies (30 and 120 Hz). The element size was determined through a convergence test and the model was validated experimentally. Results showed that the VF distribution among the teeth relies on the material property of the mouthpiece. The distribution is uneven, meaning some teeth bearing much more load than others. This means, with the current device design, teeth

Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DFT) methods and compared with experimental results. The combination of Becke's exchange with either Lee-Yang-Parr (BLYP) or Perdew's correlation functional (BP86) reproduces the observed frequencies satisfactorily with deviations similar to those of the Hartree-Fock SQM methods. Three hybrid DFT methods are found to yield frequencies which were generally higher than the observed fundamental frequencies. When the calculated frequencies were compared with 'experimental' harmonic frequencies however, Becke's three-parameter hybrid method with Lee-Yang-Parr correlation functional is found to be slightly more accurate, especially for C-H stretching modes. The results indicate that BLYP calculation is a very promising approach for understanding the observed spectral features.

Density functional theory B3LYP and ab initio MP2 calculations were carried out to study the structures and vibrational spectra of bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and the related compounds, 1,3-dithiole-2-thione (DTT), tetrathiafulvalene (TTF), and 4,5-ethylenedithio-1,3-dithiole-2-thione (EDT-DTT). It is found that B3LYP functional overestimates C-S bond lengths significantly and underestimates frequencies of modes involving C-S stretching accordingly. The errors in B3LYP force fields are shown to be satisfactorily corrected by scaled quantum mechanical force field procedure. After applying the scale factors derived from DTT, the scaled B3LYP force fields reproduce the observed frequencies of TTF, EDT-DTT, and BEDT-TTF satisfactorily, with a mean deviation between the calculated and observed frequencies of less than 10 cm-1. On the basis of agreement between the calculated and observed frequencies, isotope shifts, as well as IR and Raman intensities, assignments of the fundamental vibrational modes of these molecules are given in terms of the true molecular symmetries of the equilibrium structures. This study shows that the scaled density functional force field procedure is a powerful approach for understanding the spectral features of large and low symmetry molecules.

Indiana University-Purdue University Indianapolis (IUPUI) / One of the most common concern among patients who need orthodontic treatment is treatment duration. The ability to accelerate orthodontic tooth movements would be bene cial to reduce the undesired side-effects of prolonged treatment. Methods have been used in conjugate with common orthodontic appliances to shorten the treatment. One of them is to use vibrational force (VF), which is non-invasive. The VF stimulates bone modeling and remodeling, which is essential to tooth movement. However, commercial devices used in the clinic failed to deliver consistent outcomes. The effects of the VF highly depend on its intensity the tooth receives. There must be a range of stimulation that optimizes the ffeects. The stimulation outside the range either have no effects or creates damages, which adversely affects the orthodontic treatment. Since these devices have generic mouthpiece and teeth are in di erent heights, hence some teeth cannot get force stimulation and others may be overloaded. The current designs also do not have ability to adjust the level of VF intensity that individual tooth needs, as in some cases orthodontists are required to move a tooth faster than others or even slower, which needs the device to be personalized. There- fore, the primary cause of inconsistent clinical outcomes is the inadequate design of the mouthpiece of the current device. The goal of this study is to design a better vibratory device that not only guarantees VF delivery but also enables orthodontists to control the level of VF on the individual tooth, which meets the patient's treat- ment needs. This is a preliminary study to understand the effects of different design parameters affecting the VF distribution on teeth. A nite element model, which consists of human upper and lower jaws in their occlusal positions and a mouthpiece, was created. The VF was from a vibratory source with a peak load of 0.3N and speci ed frequencies (30 and 120 Hz). The element size was determined through a convergence test and the model was validated experimentally. Results showed that the VF distribution among the teeth relies on the material property of the mouthpiece. The distribution is uneven, meaning some teeth bearing much more load than others. This means, with the current device design, teeth would be a ected with di erent level of force stimulation, which results in di erent clinical outcomes consequently. Dynamic load (VF) changes the force distribution on the teeth comparing to the dis- tribution from a static load. Frequency does not affect the peak load. Finally, the study demonstrated that the level of VF stimulation can be adjusted by introducing clearance or interference between the teeth and mouthpiece. It is feasible to control the level of the VF intensity for individual tooth based on treatment requirement.

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The electronic and vibrational spectra of Ni+(H2O) were measured using photofragment spectroscopy. In the electronic spectrum, photodissociation is observed at photon energies above 16875 cm-1. The only fragment observed is Ni+. The electronic spectrum consists of well-resolved peaks spaced by ~340 cm-1, due to a vibrational progression in the excited electronic state. These peaks have complex sub-structure, consisting of a triplet, spaced by ~30 cm-1. The sub-structure is due to rotational structure in a perpendicular transition of a prolate top molecule. In addition to this major progression, there is a series of less intense, single peaks spaced by ~340 cm-1. These may be due to a vibrational progression in a second electronic state, this time due to a parallel transition. The O-H stretching vibrations of Ni+(H2O) were measured using vibrationally mediated photodissociation (VMP) in a depletion experiment, only monitoring transitions from K’’=1. This revealed a O-H symmetric stretch at 3629 cm-1 and antisymmetric O-H stretch at 3692 cm-1. Several electronic structure calculations complement the experiments using the BHandHLYP hybrid density functional and the 6-311++G(3dp, f) basis set. At this level of theory, Ni+(H2O) is predicted to have C2v symmetry and 2A1 ground state. The Ni-O bond length is 1.95, the O-H bond lengths are .955 and the H-O-H angle is 108.2˚ The molecule is a near-prolate top, with rotational constants A=13.98 cm-1, B=0.297 cm-1 and C=0.296 cm-1 . Analysis of the electronic and vibrational spectra reveals that binding to Ni+ removes electron density from the oxygen lone pairs, increasing the H-O-H bond angle from its value in bare H2O. The electronic and vibrational spectra corresponds to 4s ¬3d transistion in Ni+. As a result of electronic excitation, the Ni-O bond stretches by .20 Å, and the H-O-H bond angle is reduced.

We approximate the vibrational energies of the symmetric and asymmetric stretches of the hydrogen bonds of the molecules H_3O_2^- and H_5O_2^+ by applying an improvement to the standard time-independent Born-Oppenheimer approximation. These two molecules are symmetric around a central hydrogen which participates in hydrogen bonding. Unlike the standard Born-Oppenheimer approximation, this approximation appropriately scales the hydrogen nuclei differently than the heavier oxygen nuclei. This results in significantly more accurate approximations for the stretching vibrational energies, which we compare to experimental measurements. / Master of Science

The infrared spectra of gaseous oxalyl fluoride, oxalyl chloride, and oxalyl chloride fluoride, and the Raman spectra of liquid oxalyl fluoride and liquid oxalyl chloride have been measured. A satisfactory analysis of these spectra has been obtained for all three molecules on the basis of the trans isomer. An I.B.M. 7040 digital computer has been programmed to calculate the fundamental frequencies, normal coordinates, Urey-Bradley force constants, and potential energy distributions in Urey-Bradley space. The two electronic band systems of oxalyl fluoride whose origins are located at 3082 Å and 3340 Å have been photographed in absorption under low resolution. These band systems have been assigned ¹Aᵤ←¹A_g and ³Aᵤ←¹A_g transitions respectively, and have been partially analyzed in terms of the vibrational energy levels associated with the combining electronic states. / Thesis / Doctor of Philosophy (PhD)

<p> The reaction 165Ho (3He,d) 166Er was studied using the University of Rochester Tandem Van de Graaff accelerator and an Enge-type split-pole magnetic spectrograph. The observed cross sections for the ground state rotational band and the gamma vibrational band were consistent with predictions based on the unified nuclear model. The population of the 1574 keV level was consistent with that expected for the K^π=4^-, 7/2-[523] + 1/2+[411] assignment obtained from decay scheme studies. The K^π=2^- octupole vibrational band based on the 1460 keV state was not populated as strongly as expected, indicating that the admixture of the 7/2-[523] - 3/2+[411] two proton state into this vibration is only about one-fifth as large as predicted by Soloviev et al.</p> / Thesis / Master of Science (MSc)