Geometric, electronic and magnetic properties of Aun, Aun−1Pt and Aun−2Pt2 (n=2–9) clusters: A first-principles study
| Autor: | Jun Lu, Da-Yin Hua, Yue-Yu Zhang, Xiang-Mei Duan, Shihao Wei |
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| Rok vydání: | 2016 |
| Předmět: |
Chemistry
Jellium Shell (structure) 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Biochemistry 0104 chemical sciences Electronegativity Magic number (programming) Atom Density functional theory Physical and Theoretical Chemistry Atomic physics 0210 nano-technology Ground state Valence electron |
| Zdroj: | Computational and Theoretical Chemistry. 1090:157-164 |
| ISSN: | 2210-271X |
| DOI: | 10.1016/j.comptc.2016.06.009 |
| Popis: | We use inverse design of materials by multi-objective differential evolution (IM2ODE) method to globally search the most stable configurations of Au n , Au n - 1 Pt, Au n - 2 Pt 2 (n = 2–9) clusters. Combining with first-principles calculations, based on the density functional theory (DFT), we find that all of the ground state structures of clusters prefer to keep low spin multiplicity and form planar structures. Pt atom tends to occupy the most highly coordinated position. Especially Au 6 Pt and Au 4 Pt 2 clusters exhibit highly relative stability and have a closed electronic shell based on the spherial jellium model, so we conclude that Au 6 Pt and Au 4 Pt 2 should be magic number clusters. Mulliken occupation analysis of Pt and Au atoms indicate that a competition exits between electronegativity of atoms and valence electron configuration of atoms in small Au n Pt m clusters. |
| Databáze: | OpenAIRE |
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