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氢原子与团簇Ni_7的结合位

The Binding Sites of Atomic H Bond at Ni_7 Clusters
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摘要 基于密度泛函理论,计算了团簇Ni7的两种异构体和氢原子结合形成的复合物Ni7H能量,得到Ni7的这两种异构体与H原子的最佳结合方式——H和Ni7-1、2最可能三重位结合. The energy of the complexes of Ni7-1,2H were calculated with a density-functional method. The three-fold site is the energetically favorable binding site for atomic H bond at nickel clusters 7-1,2.
作者 许向华 胡维军
机构地区 潍坊学院物理系 山东师范大学物理与电子科学学院
出处 《五邑大学学报（自然科学版）》 CAS 2006年第1期48-52,共5页 Journal of Wuyi University(Natural Science Edition)
关键词 镍团簇 结合位 密度泛函 nickel clusters binding sit density-functional
分类号 O64 [理学—物理化学]
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参考文献14

  • 1M D Morse, M E Ervin, J R Heath, et al. Surface reactions of metal clusters.II.Reactivity surveys with D2,N2 and CO [J]. J Chem Phys, 1985, 83: 2293-2304.
  • 2L Zhu, J Ho, E K Parks, S J Riley. Temperature dependence of the reaction of nickel clusters with deuterium [J]. J Chem Phys, 1987, 91: 2798-2804.
  • 3Mark B Knickelbein. Nickel clusters: The influence of adsorbates on magnetic moments [J]. J Chem Phys,2002, 116: 9703-9711.
  • 4P Mlynarski, D R Salahub. Local and nonlocal density functional study of Ni4 and Ni5 clusters models for the chemisorption of hydrogen on (111) and (100) nickel surfaces [J]. J Chem Phys, 1991, 95: 6050-6056.
  • 5R Fournier, J Andzelm, A Goursot, et al. Electronic and magnetic properties of a carbon atom chemisorbed on model clusters simulating the (100) surface of nickel [J]. J Chem Phys, 1990, 93: 2919-2926.
  • 6B Chen, M A Gomez, J D Doll, et al. Theoretical studies of the effect of hydrogen-hydrogen interactions on the structural and dynamical properties of metal/hydrogen clusters [J]. J Chem Phys, 1998, 108: 4031-4038.
  • 7S E Weber Jena. Isomerism of Ni cluster anions and its role on photo-detachment spectroscopy [J]. Chem Phys Let, 1997, 281: 401-406.
  • 8S Bouarab, A Vega, M J Lopez, et al. Geometrical effects on the magnetism of small Ni clusters [J]. Phys Rev(B), 1997, 55: 13279-13282.
  • 9Vlasta Bonacic-Koutecky, Jaroslav Burda, Roland Mitrie, et al. Density function study of structural and electronic properties of bimetallic silver-gold clusters: comparison with pure gold and silver clusteral [J]. J Chem Phys, 2002, 117:3120-3131.
  • 10Finnis M W, Sinclair J E. A simple empirical N-body potential for transition metals [J]. Philos Mag(A), 1984, 50: 45-55.
五邑大学学报（自然科学版）
2006年 第1期

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