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
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

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.