Comparison of Si-n(+) and Ge-n(+)(n=2-15) Cationic Structures
| Title | Comparison of Si-n(+) and Ge-n(+)(n=2-15) Cationic Structures |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Qin W, Zang QJ, Lu WC, Wang CZ, Ho KM |
| Journal Title | Chemical Research in Chinese Universities |
| Volume | 27 |
| Pages | 313-317 |
| Date Published | 03 |
| Type of Article | Article |
| ISBN Number | 1005-9040 |
| Accession Number | ISI:000290001800035 |
| Keywords | clusters, 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 Journal | Chem. Res. Chin. Univ. |
