化学学报 ›› 1995, Vol. 53 ›› Issue (7): 0-.    下一篇

研究论文

Pd~n-CO(n=1~7)簇模型的从头算研究

徐昕;王南钦;吕鑫;张乾二   

  1. 厦门大学化学系 固体表面物理化学国家重点蔃27670-676
  • 出版日期:1995-07-15 发布日期:1995-07-15

Ab initio studies on Pd~n-CO(n=1~7) cluster models

XU XIN;WANG NANQIN;LU XIN;ZHANG QIANER   

  • Online:1995-07-15 Published:1995-07-15

本文采用带相对论校正赝势的金属态原子基组, 对Pd~n-CO(n=1~7)簇模型进行了从头算研究。通过比较依据最低自旋态原则和金属态原则的计算结果,指出了两种原则的优缺点。总的计算结果表明, 依据金属态原则, 其结果可以更好地符合CO/Pd吸附体系的实验数据, 并认为CO/Pd吸附过程的成键作用主要是CO(5σ)→Pd(5sp)与Pd(5sp)→CO(2π^*)的σ/π授受作用。

关键词: 化学吸附, 从头计算法, 原子轨道, 簇, 国家教委高等学校博士学科点专项科研基金

Ab initio calculations with relativistic effective core potential have been performed to study Pdn-CO clusters with n ranging from 1 to 7. Attention has been focused on the comparison between the results of "Lowest Spin State Principle" and those of "Metallic State Principle". Better agreement between metallic Pd~n-CO clusters and CO/Pd chemisorption systems demonstrates that the "Metallic State Principle" overweighs the "Lowest Spin State Principle". According to the "Metallic State Principle" the bonding mechanism in CO/Pd adsorption system can be described as CO(5σ)→Pd(5sp) σ donation and Pd(5sp)→CO(2π^*) π backdonation.

Key words: CHEMICAL ADSORPTION, AB INITIO CALCULATION, ATOMIC ORBITAL, VARIETY

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