Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1814873 | Physica B: Condensed Matter | 2008 | 6 Pages |
Abstract
Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have investigated the dependence of GaAs clusters with eight atoms on composition. It is found that the ground state structures for Ga-rich and As-rich clusters are cube structures. As the ratio between gallium atoms and arsenic atoms is close to one, structural distortion become increasingly severe, or even the clusters adopt other geometrical configurations as their ground state structures. The energy gap Eg between the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO), and the vertical electron affinity show a certain degree of even/odd alternation with cluster composition. Among nine Ga8ânAsn (n=0-8) clusters, only a few of clusters have different energy orders between the ionic and neutral isomers with large binding energy. Some ionic structures would change into other configurations due to severe structural distortion.
Related Topics
Physical Sciences and Engineering
Physics and Astronomy
Condensed Matter Physics
Authors
Jian Yu, Bao-xing Li, Qiao-yan Chu, Shi-chang Zhan,