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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Ｎｉ４ｐσ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。
The effect of different d-hole sites on the Ni-CO bonding mechanism was studied ab initio. The results show that the relative strength of σ / π acceptance in Ni-CO bond depends on the energy state of Ni-CO clusters. The σ space electron cloud disperses more than the π space electron cloud, so the stability of the Ni-CO cluster is closely related to the exclusion of the σ space electron cloud. As the number of electrons in the Ni4pσ orbit increases, the stability of Ni-CO decreases. The properties of molecular clusters between Ni-CO and NiCO molecules and CO / Ni chemisorption systems were compared.