| Cite this article as: Zheng Qi-Qi,Chen Xuan,Cheng Biao,Duan Hai-Ming. Structural evolutions and ground state energies of FenMo38-n(n=0-38) and FenMo55-n(n=0-55) bimetallic clusters [J]. J. At. Mol. Phys.(原子与分子物理学报), 2025, 42: 032005 (in Chinese) |
| Structural evolutions and ground state energies of FenMo38-n(n=0-38) and FenMo55-n(n=0-55) bimetallic clusters |
| Hits 159 Download times 97 Received:September 07, 2023 Revised:September 24, 2023 |
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| DOI
10.19855/j.1000-0364.2025.032005 |
| Key Words
Bimetallic clusters Structure and energy Quenching algorithm Genetic algorithm |
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| Abstract
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| The ground state structures and energies of (FeMo)m(m=38 and 55) clusters were systematically investigated by employing the genetic algorithm and molecular dynamics quenching method based on the semi empirical Gupta-type many-body potential. Results show that, for FenMo38-n(n=0-38) clusters, with increasing of Fe atoms, Fe atoms preferentially occupy the surface of the cluster before occupying the interior, and the ground state configuration of the cluster exhibits competition between the Oh-like, the Ih-like, and the disordered structures. For FenMo55-n(n=0-55) clusters, with increasing of Fe atoms, Fe atoms preferentially occupy the central position of the cluster, followed by surface vertices, edges, and subsurface layer, and the ground state configuration of bimetallic clusters is mainly reflected by structural distortion based on the Mackay icosahedron. Fe24Mo14, Fe13Mo42, and Fe43Mo12 can be viewed as the magic-number clusters. Our finding shows that origin of magic numbers in bimetallic clusters cannot be explained by the commonly used average coordination number and average bond length models of pure clusters, and it is more attributed to the high structural symmetry caused by component effects. |
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