Published June 2012
| Version v1
Journal article
Geometric structure and electronic characteristics of Li2Bn(n=1∼10) clusters
- 1. College of Mathematics and Physics, Jinggangshan University, Ji'an (China)
Description
The geometric configurations, electronic structures, vibrational frequencies, and average bind- ing energies of Li2Bn(n=1∼10) clusters were studied using the B3LYP DFT method at 6-311 + G(d) level. The stabilities of the ground states of Li2Bn(n=1∼10) clusters were analyzed by means of energy gaps, and secondary energy differences of the ground state structures. Also, the polarizations were studied. (authors)
Additional details
Publishing Information
- Journal Title
- Journal of Atomic and Molecular Physics
- Journal Volume
- 29
- Journal Issue
- 3
- Journal Page Range
- p. 423-429
- ISSN
- 1000-0364
INIS
- Country of Publication
- China
- Country of Input or Organization
- China
- INIS RN
- 46127329
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ELECTRONIC STRUCTURE; ENERGY GAP; GEOMETRY; GROUND STATES; LITHIUM BORIDES; MOLECULAR CLUSTERS; POLARIZATION; STABILITY
- Descriptors DEC
- ALKALI METAL COMPOUNDS; BORIDES; BORON COMPOUNDS; ENERGY LEVELS; LITHIUM COMPOUNDS; MATHEMATICS
Optional Information
- Notes
- 5 figs., 2 tabs., 25 refs.