Poater Albert, Duran Miquel, Jaque Pablo, Toro-Labbé Alejandro, Solà Miquel
Institut de Química Computacional and Departament de Química, Universitat de Girona, E-17071 Girona, Catalonia, Spain.
J Phys Chem B. 2006 Apr 6;110(13):6526-36. doi: 10.1021/jp054690a.
In this work we analyze CO binding on small neutral copper clusters, Cun (n = 1-9). Molecular structures and reactivity descriptors of copper clusters are computed and discussed. The results show that the condensed Fukui functions and the frontier molecular orbital theory are useful tools to predict the selectivity of CO adsorption on these small clusters. To get further insight into the CO binding to copper clusters, an energy decomposition analysis of the CO binding energy is performed. The Cs symmetry of the formed CunCO clusters (n = 1-8) allows the separation between the orbital interaction terms corresponding to donation and back-donation. It is found that, energetically, the donation is twice as important as back-donation.
在这项工作中，我们分析了一氧化碳（CO）在小型中性铜簇Cun（n = 1 - 9）上的吸附情况。我们计算并讨论了铜簇的分子结构和反应性描述符。结果表明，凝聚福井函数和前沿分子轨道理论是预测CO在这些小簇上吸附选择性的有用工具。为了更深入地了解CO与铜簇的结合，我们对CO结合能进行了能量分解分析。所形成的CunCO簇（n = 1 - 8）的Cs对称性使得对应于给予和反馈的轨道相互作用项得以分离。结果发现，从能量角度来看，给予的重要性是反馈的两倍。
