Carbon-rich C9Sin (n=1-5) clusters from ab initio calculations

TitleCarbon-rich C9Sin (n=1-5) clusters from ab initio calculations
Publication TypeJournal Article
Year of Publication2011
AuthorsLi QX, Lu WC, Zang QJ, Zhao LZ, Wang CZ, Ho KM
Journal TitleComputational and Theoretical Chemistry
Volume963
Pages439-447
Date Published02
ISBN Number2210-271X
Accession NumberISI:000288834500030
KeywordsANIONS, ar, c9sin(n=1-5), carbon-rich clusters, electron-affinities, identification, photoelectron-spectroscopy, si, silicon clusters, silicon-carbon clusters, sincm, spectra, stability
Abstract

The carbon-rich structures of C9Sin (n = 1-5) clusters were studied by first-principles density functional calculations using the B3LYP hybrid exchange-correlation energy functional and 6-311++G(2df) basis set. By systematic investigation of the structures and energies, we found that in the structures of the carbon-rich clusters C9Sin (n = 1-5), the C atoms were found to form linear (n = 2), or single-ring (n = 1 and 3) or double-rings (n = 4 and 5) while the Si atoms prefer to attach to the carbon rings in the form of C2Si units. Based on the lowest-energy structures obtained from our calculations, the properties of the clusters such as binding energy, second difference in energy, HOMO-LUMO gap, adiabatic ionization potential (AIP), adiabatic electron affinity (AEA), vibrational frequency, bond orders and NBO charge transfer have been calculated and analyzed. 2010 Elsevier B.V. All rights reserved.

URL<Go to ISI>://000288834500030
DOI10.1016/j.comptc.2010.11.010
Alternate JournalComput Theor ChemComput Theor Chem