Physics 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 …

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 …