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A Theoretical Study of Lithium-Doped Gallium Clusters by Density Functional Theory
| Content Provider | Semantic Scholar |
|---|---|
| Author | Şentürk, Şükrü Ekincioğlu, Yavuz |
| Copyright Year | 2012 |
| Abstract | The geometrical structures, stabilities, and electronic properties of GanLi (n = 1 – 13) clusters were investigated within the density functional theory (DFT). The impurity lithium atom enhances the stability of GanLi (n = 1 – 13) clusters, especially GanLi (n = 9 – 13) compared to Gan (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. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://www.znaturforsch.com/s67a/s67a0289.pdf |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | APEX1 protein, human Apex (geometry) Density functional theory Doping (semiconductor) Functional theories of grammar GIANT AXONAL NEUROPATHY 1 Gallium Lithium Molecular orbital |
| Content Type | Text |
| Resource Type | Article |
