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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical investigation of adsorption of molecular oxygen on small copper clusters
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Theoretical investigation of adsorption of molecular oxygen on small copper clusters

机译：分子氧在小铜团簇上的吸附理论研究

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摘要

Adsorption of molecular oxygen on CuN (_N = 2-10) clusters is investigated using density functional theory under the generalized gradient approximation of Perdew-Burke-Ernzerhof. An extensive structure search is performed to identify low-energy conformations of Cu_NO_2 complexes. Optimal adsorption sites are assigned for low-energy isomers of the clusters. Among these are some new arrangements unidentified heretofore. Distinct size dependences are noted for the ground state Cu_NO _2 complexes in stability, adsorption energy, Cu-O_2 bond strength, and other characteristic quantities. Cu_NO_2 with odd-N tend to have larger adsorption energies than their even-N neighbors, with the exception of Cu_6O_2, which has a relatively large adsorption energy resulting from the adsorption-induced 2D-to-3D structural transition in Cu_6. The energetically preferred spin-multiplicity of all the odd-N Cu_NO_2 complexes is doublet; it is triplet for N = 2 and 4 and singlet for N = 6, 8, and 10.
机译：在Perdew-Burke-Ernzerhof的广义梯度近似下，使用密度泛函理论研究了分子氧在CuN（_N = 2-10）簇上的吸附。进行广泛的结构搜索以识别Cu_NO_2配合物的低能构象。为团簇的低能异构体分配了最佳吸附位点。其中有一些迄今未发现的新安排。对于基态Cu_NO _2配合物，在稳定性，吸附能，Cu-O_2键强度和其他特征量方面存在明显的尺寸依赖性。具有奇数N的Cu_NO_2倾向于具有比其偶数N邻域更大的吸附能，但Cu_6O_2除外，其具有相对较大的吸附能，这是由于Cu_6中的2D到3D吸附诱导的结构转变所致。所有奇数N个Cu_NO_2配合物的能量首选自旋多重性是二重态; N = 2和4时为三胞胎，N = 6、8和10时为三胞胎。

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