Charge States of Bare Silicon Clusters up to Si8 by Non-Conventional Tight-Binding Method
A recently developed non-conventional tight-binding method was applied in combination with molecular dynamics to compute the geometric structures and cohesion energies of small stable pure Si clusters containing from 3 to 8 atoms, in neutral, positive and negative charge states. The influence of the...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Sumy State University
2015-03-01
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| Series: | Журнал нано- та електронної фізики |
| Subjects: | |
| Online Access: | http://jnep.sumdu.edu.ua/download/numbers/2015/1/articles/jnep_2015_V7_01012.pdf |
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| Summary: | A recently developed non-conventional tight-binding method was applied in combination with molecular dynamics to compute the geometric structures and cohesion energies of small stable pure Si clusters containing from 3 to 8 atoms, in neutral, positive and negative charge states. The influence of the charge state on the cluster configuration and cohesion energy is considered. The Anderson U(-) effect is observed in Si3-Si5 clusters. Doubly positively charged states are found to be the most energetically stable form for all clusters considered. The results computed with this semi-empirical approach are compared to predictions from state-of-the-art ab initio methods. |
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| ISSN: | 2077-6772 |