Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (09): 796-800.doi: 10.3866/PKU.WHXB19950907

• ARTICLE • Previous Articles     Next Articles

DV-Xa Embedded Cluster Studies:Chemisorption of NO on NiO(100) Surface

Lv Xin,Xu Xin,Wang Nan-Qin,Zhang Qian-Er   

  1. Department of Chemistry,State Key Laboratory for Physical Chemistry on Solid Surfaces,Xiamen University,Xiamen 361005
  • Received:1994-11-07 Revised:1995-01-09 Published:1995-09-15
  • Contact: Lv Xin


Chemisorptions of NO on cation site of NiO(100) surface have been studied by means of DV-Xα embedded cluster model calculations. Two kinds of adsorption geometry have been investigated, i.e. bent and linear adsorption geometry with N-end atop the cation site. Caculation results show that: i) NO behaves as electron acceptor in the NO/NiO(100) adsorption system; ii) unlike those in the metal nitrosyl complexes, both electrostatic interaction and orbital interaction make contributions to the bonding between NO and the surface. The enhanced σ bonding in the N-O bond is due to the electrostatic effect from the surface electric field. Simultaneously, the IR data of the NO/NiO(100) adsorption system have been interpretated qualitatively.

Key words: Chemisorption, NiO(100) surface, Embedded cluster, DV-Xa method, NO