Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic metallic model-system: Ni/Al(111) surface reactions
作者： M Petrantoni , Anne Hémeryck , J-M Ducéré , A Estève , C Rossi
DOI: 10.1016/J.JPCS.2009.08.010
关键词: Atom 、 Adsorption 、 Quantum 、 Molecular physics 、 Metal 、 Bimetallic strip 、 Materials science 、 Surface reaction 、 Interstitial defect 、 Atomic physics 、 Aluminium 、 General Materials Science 、 General chemistry 、 Condensed matter physics
摘要: Abstract The adsorption of a Ni atom on the Al(1 1 1) surface, considered as first elementary step formation energetic bimetallic model-system Ni/Al, is studied using two techniques: plane-wave periodic boundary model and quantum cluster approach. Geometric structures associated energies are detailed systematically compared. penetration atoms in Aluminium surface interstitial sites generally observed. From modelling point view, results indicate that precaution must be taken with approach depend strongly constraints imposed edges.
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