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Full Record Details
Persistent URL
http://purl.org/net/epubs/work/42503
Record Status
Checked
Record Id
42503
Title
Structure, optical properties and defects in nitride (III-V) nanoscale cage clusters
Contributors
SA Shevlin (University College London)
,
ZX Guo (University College London)
,
HJJ van Dam (Science and Technology Facilities Council)
,
P Sherwood (Science and Technology Facilities Council)
,
CRA Catlow (University College London)
,
AA Sokol (University College London)
,
SM Woodley (University College London)
Abstract
Density Functional Theory calculations are reported on cage structured BN, AlN, GaN and InN sub- and low nanosize stoichiometric clusters, including two octahedral families of Td and Th symmetry. The structures and energetics are determined, and we observe that BN clusters in particular show high stability with respect to the bulk phase. The cluster formation energy is demonstrated to include a constant term that we attribute to the curvature energy and the formation of six tetragonal defects. The (BN)60 onion double-bubble structure was found to be particularly unstable. In contrast, similar or greater stability was found for double and single shell cages for the other nitrides. The optical absorption spectra have been first characterised by the one-electron Kohn?Sham orbital energies for all compounds, after which we concentrated on BN where we employed a recently developed Time Dependent Density Functional Theory approach. The one-electron band gaps do not show a strong and consistent size dependency, in disagreement with the predictions of quantum confinement theory. The density of excited bound states and absorption spectrum have been calculated for four smallest BN clusters within the first ionisation potential cut-off energy. The relative stability of different BN clusters has been further explored by studying principal point defects and their complexes including topological B?N bond rotational defects, vacancies, antisites and interstititials. The latter have the lowest energy of formation.
Organisation
CSE
,
CSE-CCG
,
STFC
Keywords
DFT
,
boron nitride
,
TDDFT
,
fullerene
,
Chemistry
,
nanotube
,
nanocage
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Phys Chem Chem Phys
10, no. 14 (2008): 1944-1959.
doi:10.1039/b719838h
2008
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