An ab initio calculation study of silicon and carbon binary clusters C7Sin (n=1-7)
| Title | An ab initio calculation study of silicon and carbon binary clusters C7Sin (n=1-7) |
| Publication Type | Journal Article |
| Year of Publication | 2011 |
| Authors | Zhang J, Lu WC, Zang QJ, Zhao LZ, Wang CZ, Ho KM |
| Journal Title | Journal of Physics-Condensed Matter |
| Volume | 23 |
| Pages | 205305 |
| Date Published | 05/25 |
| Type of Article | Article |
| ISBN Number | 0953-8984 |
| Accession Number | ISI:000290212300009 |
| Keywords | energetics, 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 |
| DOI | 10.1088/0953-8984/23/20/205305 |
| Alternate Journal | J. Phys.-Condes. Matter |
