| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394333 | Computational and Theoretical Chemistry | 2012 | 10 Pages |
Abstract
⺠Geometries of the most stable CO complexes of small tin-germanium clusters are optimized. ⺠Kinetic and thermodynamic stabilities of these cluster-CO complexes are studied. ⺠Variations of the adsorption energy, HOMO-LUMO energy gap, NBO charge on CO fragment, etc. are reported. ⺠Correlations among C-O bond length, C-O stretching frequency, CO binding energy, etc. are established.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Pabitra Narayan Samanta, Kalyan Kumar Das,