Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1812628 | Physica B: Condensed Matter | 2009 | 7 Pages |
Abstract
The mixed Sinâ1N (n=2-19) clusters have been investigated systematically using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method and Amsterdam Density Functional (ADF) program with TZ2P basis set in conjunction with self-consistent field (SCF). Their ionization potentials (IPs), electron affinities (EAs), dipole moments μ, constant volume heat capacity per atom Cv are computed. Based on the Mulliken population analyses, it is found that some of charge is transferred from the Si atoms into the nitrogen atom. Compared with other structures, most of the substitutional structures with three Si-N bonds are more stable. Our calculated results suggest that the N impurity atom improves the stability of the mixed clusters.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Bao-Xing Li, Gui-ying Wang, Wang-feng Ding, Xiao-jun Ren, Jian-zhu Ye,