Physical Sciences and Mathematics Commons^™

Charge, Bonding, And Magneto-Elastic Coupling In Nanomaterials, Qi Sun

Doctoral Dissertations

Phonons are exquisitely sensitive to finite length scale effects in a wide variety of materials because they are intimately connected to charge, structure, and magnetism, and a quantitative analysis of their behavior can reveal microscopic aspects of chemical bonding and spin-phonon coupling. To investigate these effects, we measured infrared vibrational properties of bulk and nanoscale MoS₂ [molybdenum disulfide], MnO [manganese(II) oxide], and CoFe₂O₄ [cobalt iron oxide]. From an analysis of frequencies, oscillator strengths, and high-frequency dielectric constants, we extracted Born and local effective charges, and polarizability for MoS₂ and MnO. For MoS₂ nanoparticles, in …

Charge-Lattice-Spin Interactions In Molecule-Based Magnets, Tatiana Vladimir Brinzari

Doctoral Dissertations

Many of the most attractive properties of multifunctional materials can be traced to the competition between charge, structure, and magnetism. The discovery that these interactions can be tuned with various physical stimuli has accelerated interest in their behavior under extreme conditions. In this dissertation I present a spectroscopic investigation of several model molecule-based magnets under external stimuli of magnetic field and temperature. The compounds of interest include M^II[N(CN)₂]₂ (M=Mn, Co) and [Ru₂(O₂CMe)₄]₃[Cr(CN)₆]. These materials are attractive for their subtle interplay between electronic, magnetic and structural …

Confinement Effects Of Solvation On A Molecule Physisorbed On A Metal Particle, Jacob Fosso Tande

Doctoral Dissertations

We describe and present results of the implementation of the surface and volume polarization for electrostatics~(SVPE) and the iso-density surface solvation models. Unlike most other implementation of the solvation models where the solute and the solvent are described with multiple numerical representation, our implementation uses a multiresolution, adaptive multiwavelet basis to describe both solute and the solvent. This requires reformulation to use integral equations throughout as well as a conscious management of numerical properties of the basis.

Likewise, we investigate the effects of solvation on the static properties of a molecule physisorbed on a spherical particle, modeled as a polarizable …

Physical Adsorption Of Gases Onto Mesoporous Silica Material Sba-15, Sean C. Forrest

Chancellor’s Honors Program Projects

No abstract provided.

Computational Studies Of The N2-H2 Interaction-Induced Dipole Moment, Hailey R. Bureau

Chancellor’s Honors Program Projects

No abstract provided.

Dynamics Of He Adsorbates On Mgo(100) Surfaces, Britta Johnson Ms

Chancellor’s Honors Program Projects

No abstract provided.