An ab initio calculation study of silicon and carbon binary clusters C7Sin (n=1-7)

TitleAn ab initio calculation study of silicon and carbon binary clusters C7Sin (n=1-7)
Publication TypeJournal Article
Year of Publication2011
AuthorsZhang J, Lu WC, Zang QJ, Zhao LZ, Wang CZ, Ho KM
Journal TitleJournal of Physics-Condensed Matter
Volume23
Pages205305
Date Published05/25
Type of ArticleArticle
ISBN Number0953-8984
Accession NumberISI:000290212300009
Keywordsenergetics, fragmentation, molecular-orbital calculations, si, spectra, stability
Abstract

Binary C7Sin (n = 1-7) clusters are studied using density functional calculations at the level of B3LYP/6-311G(d). Lowest-energy structures have been determined theoretically and their properties such as binding energies, second differences in energy and highest-occupied and lowest-unoccupied molecular orbital gaps have been analyzed. It is found that the lowest-energy structures of the C7Sin (n = 1-7) clusters change from linear to planar when n >= 3, and in the planar structures C atoms prefer to form five-and six-membered rings surrounded by extra Si atoms in the form of the C2Si units.

URL<Go to ISI>://000290212300009
DOI10.1088/0953-8984/23/20/205305
Alternate JournalJ. Phys.-Condes. Matter