Comparison of Si-n(+) and Ge-n(+)(n=2-15) Cationic Structures

TitleComparison of Si-n(+) and Ge-n(+)(n=2-15) Cationic Structures
Publication TypeJournal Article
Year of Publication2011
AuthorsQin W, Zang QJ, Lu WC, Wang CZ, Ho KM
Journal TitleChemical Research in Chinese Universities
Volume27
Pages313-317
Date Published03
Type of ArticleArticle
ISBN Number1005-9040
Accession NumberISI:000290001800035
Keywordsclusters, global-minimum geometries, growth-patterns, ionization-potentials, mobility measurements, Pentagonal bipyramid motif, semiconductor clusters, Si-n(+) and Ge-n(+) cluster, silicon cluster ions, sized germanium, Tr-capped trigonal prism(TTP) motif
Abstract

We designed and optimized a large number of the isomers of Si-12(+) at the level of density functional theory (DFT)-B3LYP/6-311++G(d) using the Gaussian 03 software package. An unambiguous structure of the Si-12(+) cluster is presented, whose IR spectrum agrees well with the experiment result. The most stable geometric structures of Ge-n(+)(n=2-15) clusters were determined by the all-electron PBE/DND method in DMol(3) of the Material Studio Package, and compared with those of the corresponding Si-n(+) geometries. Most structures of Ge-n(+) and Si-n(+) are similar except the ones of those for n=9, 12, 13 and 14, and the pentagonal bipyramid motif and the tri-capped trigonal prism(TTP) motif often appear in the Si-n(+) and Ge-n(+)(n=7-15) structures(except for Si-14(+)).

URL<Go to ISI>://000290001800035
Alternate JournalChem. Res. Chin. Univ.