Date of Award
1-1-2011
Language
English
Document Type
Dissertation
Degree Name
Doctor of Philosophy (PhD)
College/School/Department
Department of Chemistry
Content Description
1 online resource (xii, 165 pages) : illustrations (some color)
Dissertation/Thesis Chair
John T Welch
Committee Members
Lawrence C Snyder, Marina Petrukhina, Charles P Scholes, Fatemeh Shahedipour-Sandvik
Keywords
computational chemistry, eigenstates, graphene, hexagonal BN, perturbation theory, zone folding, Boron nitride, Carbon composites, Density functionals, Lattice theory
Subject Categories
Chemistry | Condensed Matter Physics | Physical Chemistry
Abstract
The electronic structures of systems consisting of hexagonal boron nitride layers and graphite sheets have been investigated in detail using density functional theory methods with two exchange correlation functions (local density approximation and generalized gradient approximation). The experimental data of graphene, graphite, monolayer hexagonal BN, and hexagonal BN were reproduced well with computational models. The commensurate models used in the investigation were generated by taking the averages of the lattice constants for graphite and h-BN.
Recommended Citation
Wells, Christopher C., "Band structures of layered carbon/boron nitride materials with commensurate lattices" (2011). Legacy Theses & Dissertations (2009 - 2024). 477.
https://scholarsarchive.library.albany.edu/legacy-etd/477