Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/13596
Title: Theoretical studies of engertics, structures and chemical reactions on carbon and BN surfaces and related molecules
Authors: YANG SHUOWANG
Keywords: Energetics, ab initio calculations, diamond, cubic Boron Nitride, cyclacenes, Layered Resolved Density of States
Issue Date: 23-Dec-2003
Source: YANG SHUOWANG (2003-12-23). Theoretical studies of engertics, structures and chemical reactions on carbon and BN surfaces and related molecules. ScholarBank@NUS Repository.
Abstract: This thesis focuses on the energetics, structure and reactivity of wide band gap materials such as diamond and cubic boron nitride. The surface atomic structures were studied using periodic density functional theory (DFT). The chemisorption of hydrogen, oxygen, C2 biradical and C2H2 on the bulk-truncated as well as reconstructed surface is investigated. Layered resolved density-of-states (DOS) as well as band structure calculations were performed to derive insights into the surface electronic structure.To understand the problems of aromaticity in ringed carbon and borazine systems, we consider the cyclacene structures, which can be the molecular analogs of carbon and boron nitride nanotubes Unrestricted Density Functional Theory (UDFT) calculations were also performed for the borazine and benzene cyclacenes system to obtain insights into the structural and electronic properties as a function of number of rings presented in cyclacenes. In addition, the fluoro-substituted cyclancenes were also investigated to examine the relationships between the frontier molecular orbitals gap, structure and ring size.
URI: http://scholarbank.nus.edu.sg/handle/10635/13596
Appears in Collections:Ph.D Theses (Open)

Show full item record
Files in This Item:
File Description SizeFormatAccess SettingsVersion 
YangSW_phDThesis.pdf3.67 MBAdobe PDF

OPEN

NoneView/Download

Page view(s)

271
checked on Dec 11, 2017

Download(s)

266
checked on Dec 11, 2017

Google ScholarTM

Check


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.