Structure and donor–acceptor properties of Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters
- 作者: Yarzhemsky V.G.1, Kazaryan M.A.2, Dyakov Y.A.3,4, Izotova V.O.1, Kosheleva O.K.4
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隶属关系:
- Kurnakov Institute of General and Inorganic Chemistry
- Lebedev Physics Institute
- Karpov Institute of Physical Chemistry
- Genomics Research Center
- 期: 卷 62, 编号 1 (2017)
- 页面: 72-76
- 栏目: Theoretical Inorganic Chemistry
- URL: https://journals.rcsi.science/0036-0236/article/view/167310
- DOI: https://doi.org/10.1134/S0036023617010235
- ID: 167310
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详细
Evolution of three-dimensional configurations, electronic properties, and energies of attachment of donor and acceptor ligands to Au12M (M = Hf, Ta, W, Re, and Os) intermetallic clusters were studied by quantum-chemical methods. The attachment of F to clusters Au12Re and Au12Os and the attachment of H to clusters Au12Ta and Au12Hf are found to give rise to more symmetric structures. The energies of attachment of F to >18-electron Au12M clusters and the energies of attachment of H to <18-electron clusters exceed the energies of attachment of the same atoms to 18-electron cluster Au12W and to cluster Au12.
作者简介
V. Yarzhemsky
Kurnakov Institute of General and Inorganic Chemistry
编辑信件的主要联系方式.
Email: vgyar@igic.ras.ru
俄罗斯联邦, Moscow, 119991
M. Kazaryan
Lebedev Physics Institute
Email: vgyar@igic.ras.ru
俄罗斯联邦, Leninskii pr. 53, Moscow, 119991
Yu. Dyakov
Karpov Institute of Physical Chemistry; Genomics Research Center
Email: vgyar@igic.ras.ru
俄罗斯联邦, per. Obukha 3-1/12 build. 6, Moscow, 105064; 128 Academia Road, Sect. 2, Nankang, Taipei, 115
V. Izotova
Kurnakov Institute of General and Inorganic Chemistry
Email: vgyar@igic.ras.ru
俄罗斯联邦, Moscow, 119991
O. Kosheleva
Genomics Research Center
Email: vgyar@igic.ras.ru
台湾, 128 Academia Road, Sect. 2, Nankang, Taipei, 115
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