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Anab initiocalculation study of silicon and carbon binary clusters C7Sin(n= 1–7)
- Source :
- Journal of Physics: Condensed Matter. 23:205305
- Publication Year :
- 2011
- Publisher :
- IOP Publishing, 2011.
-
Abstract
- Binary C(7)Si(n) (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 C(7)Si(n) (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 C(2)Si units.
Details
- ISSN :
- 1361648X and 09538984
- Volume :
- 23
- Database :
- OpenAIRE
- Journal :
- Journal of Physics: Condensed Matter
- Accession number :
- edsair.doi.dedup.....0258e0ebd12002fd5e8bef16dcb9e326