物理化学学报 >> 1995, Vol. 11 >> Issue (09): 796-800.doi: 10.3866/PKU.WHXB19950907

研究论文 上一篇    下一篇

NO在NiO(100)面吸附的DV-Xa簇模型研究

吕鑫,徐昕,王南钦,张乾二   

  1. 厦门大学化学系,固体表面物理化学国家重点实验室,厦门 361005
  • 收稿日期:1994-11-07 修回日期:1995-01-09 发布日期:1995-09-15
  • 通讯作者: 吕鑫

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

摘要:

采用量子化学的SCC-DV-Xα嵌入簇模型方法考察了NO/NiO(100)吸附体系的两种不同吸附方式:以N端在正离子顶位的垂直线性吸附和弯折式吸附方式.结果表明:1)在两种吸附方式下,NO都是电子受体;2)NO与表面正离子间的成键行为尽管类似于金属亚硝基化合物,但表面电场的作用不容忽视,它是使得吸附的N-O键的σ成链增强的主因.定性解释了NO/NiO(100)面吸附体系的IR光谱行为.

关键词: 表面吸附, DV-Xa法, 嵌入簇, NO, NiO(100)面

Abstract:

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