First-Principles Investigation of Trimetallic Clusters: GaMnLi n (n = 1–12)
| Autor: | Li-Xia Zhao, Meng Zhang, Hongyu Zhang, Jianfei Zhang, Xiao-Juan Feng, Youhua Luo |
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| Rok vydání: | 2017 |
| Předmět: |
010304 chemical physics
Magnetic moment Magnetism Doping Binding energy Nanochemistry chemistry.chemical_element General Chemistry 010402 general chemistry Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Crystallography chemistry Ionization 0103 physical sciences Physics::Atomic and Molecular Clusters General Materials Science Lithium Density functional theory Atomic physics |
| Zdroj: | Journal of Cluster Science. 28:2323-2335 |
| ISSN: | 1572-8862 1040-7278 |
| Popis: | The lowest-energy structures and low-lying isomers of double impurity atoms, Ga and Mn, doped Li n (n = 1–12) clusters have been systematically investigated using density functional theory. The trimetallic clusters show larger relative binding energies compared with the bare Li n+2 partners, indicating doping with Ga and Mn atoms could enhance the stabilities of Li n clusters. The HOMO–LUMO gaps, the vertical ionization potentials and the vertical electron affinities have also been analyzed and compared with the pure lithium clusters. The magnetism calculations demonstrate that the magnetic moments of GaMnLi n clusters show a tunable magnetic properties with the increasing number of Li atoms. |
| Databáze: | OpenAIRE |
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