高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (12): 1821.

• 论文 • 上一篇    下一篇

3Δ、3Π、3Σ+Ni—CO分子簇的从头算研究

徐昕, 王南钦, 吕鑫, 张乾二   

  1. 厦门大学固体表面物理化学国家重点实验室, 化学系, 厦门, 361005
  • 收稿日期:1993-12-14 修回日期:1994-06-22 出版日期:1994-12-24 发布日期:1994-12-24
  • 通讯作者: 徐昕,男,30岁,副教授.
  • 作者简介:徐昕,男,30岁,副教授.
  • 基金资助:

    国家自然科学基金

Ab Initio Calculations of 3Δ, 3Π, 3Σ+Ni-CO Molecular Clusters

XU Xin, WANG Nan-Qin, LU Xin, ZHANG Qian-Er   

  1. State Key Lab. of Phys. Chem. on Solid Surfaces, Dept. of Chem., Xiamen Univ., Xiamen, 361005
  • Received:1993-12-14 Revised:1994-06-22 Online:1994-12-24 Published:1994-12-24

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摘要： 用从头算研究了d空穴位置不同对Ni-CO成键机制的影响。结果表明,Ni-CO键中σ/π接受作用的相对强弱,取决于Ni-CO簇所处的能态。σ空间电子云较π空间电子云弥散,因而Ni-CO簇的稳定性与σ空间电子云的排斥密切相关。随着Ni4 pσ轨道上电子占据数的增加,Ni-CO稳定性减弱。比较了分子簇Ni-CO与NiCO分子及CO/Ni化学吸附体系之间的性质。

关键词: Ni&mdash, CO簇, 从头算, d空穴位置, 化学吸附

Abstract: Ab initio methods are employed to study the influence of the d-hole position upon the Ni-CObonding mechanism. The calculation results demonstrate that the relative importance of σ-donation and π-backdonation varies with the electronic states of Ni-CO. The electron cloud in σ subspace is more diffuse than that in π subspace, thus the stability of Ni-COis closely related to the electronic repulsion in σ subspace. With the increase of the Ni 4pσ occupation, the stability of Ni-COdecreases. Combinebd with the previous results, a comparison between Ni-COmolecular cluster and NiCO molecule, as well as CO/Ni chemisorption system, is given.

Key words: Ni-CO molecular cluster, Ab initio, d-Hole position, Chemisorption

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