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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >CO interaction with small rhodium clusters from density functional theory:spectroscopic properties and bonding analysis
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CO interaction with small rhodium clusters from density functional theory:spectroscopic properties and bonding analysis

机译：基于密度泛函理论的CO与小铑簇的相互作用：光谱性质和键合分析

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摘要

Density functional computations have been performed to determine equlibrium geometrical structures,magnetic properties,and vibrational frequencies ofa series of Rh_x(CO)_y(x<=4,y<=2)clusters.The results arecompared with experiments on CO adsorption on small rhodium aggregates deposited ontoa thin,well-ordered alumina film.The CO stretching frequency as a function of rhodium cluster topology and spin-state is reported and discussed.The considered rhodium moncarbonyls are found to exhibit nonzero magnetic monents.The show a more prouounced dependence of the CO-stretching frequency on the magnitic properties than on the number of rhodium atoms.The CO bonding behavior in the formation of RH_x(CO)_y species is rationalized on the basisofthe molecular orbitaland the natural bond order analysis.
机译：进行了密度函数计算，确定了一系列Rh_x（CO）_y（x <= 4，y <= 2）团簇的平衡几何结构，磁性能和振动频率。聚集体沉积在薄的，有序的氧化铝膜上。报告并讨论了CO拉伸频率与铑簇拓扑和自旋态的关系。发现所考虑的一羰基铑表现出非零的磁性元素。通过分子轨道和自然键序分析，合理化了RH_x（CO）_y物种形成过程中的CO键结合行为。

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