A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory
| Autor: | Şükrü Şentürk, Yavuz Ekincioğlu |
|---|---|
| Rok vydání: | 2012 |
| Předmět: |
Materials science
General Physics and Astronomy chemistry.chemical_element Bond-dissociation energy Molecular physics Geometrical structures Clusters Bond length chemistry Impurity Density functional theory Cluster (physics) Physical and Theoretical Chemistry Gallium Stability HOMO/LUMO Mathematical Physics Lithium atom |
| Zdroj: | Zeitschrift für Naturforschung A. 67:289-295 |
| ISSN: | 1865-7109 0932-0784 |
| DOI: | 10.5560/zna.2012-0017 |
| Popis: | The geometrical structures, stabilities, and electronic properties of Ga n Li (n = 1 - 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of Ga n Li (n = 1 - 13) clusters, especially Ga n Li (n = 9 - 13) compared to Ga n (n = 9 - 14), that is at either apex position or side position. The dissociation energy, second-order energy differences, and the energy gaps between highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) indicate that the Ga7Li, Ga9Li, and Ga11Li clusters are more stable within the studied cluster range. Moreover, the variation of the average bond length of Ga-Li is due to the surface effect, and the binding strength increases resulting from the increase of charge amount. |
| Databáze: | OpenAIRE |
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