We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Density functional study on Si<sub>2</sub>C<sub> m</sub>N ( m = 2-10) clusters.
- Authors
Cao, Bo; Gai, Zhigang; Yang, Li; Zhao, Jie; Chu, Shibo
- Abstract
Structures, vibrational frequencies, and energies of Si2C mN ( m = 2-10) clusters have been investigated using the B3LYP density functional theory (DFT) method with a 6-311G* basis set. The character of the chemical bond and thermodynamic stability of isomers has been discussed. The results show that all Si2C mN ( m = 2-10) clusters form linear structures, which are in doublet states. Si atoms favor bonding to the ends of C and N linear chains. The clusters with an even m are more stable.
- Subjects
DENSITY functionals; SILICON compounds; MICROCLUSTERS; CHEMICAL bonds; THERMODYNAMICS; ISOMERS; BASIS sets (Quantum mechanics); MOLECULAR structure
- Publication
Canadian Journal of Chemistry, 2013, Vol 91, Issue 3, p226
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2012-0185