Abstract

In the current study, stability and electronic properties of Cu-doped C@Al₁₂ cluster were illustrated at mPW1PW91/6-311G(d,p) level of theory. C@Al₁₁Cu and possible isomers of C@Al₁₀Cu₂ clusters were considered. Most stable geometries of these clusters were determined and the corresponding structural parameters were provided. Binding energy, vertical ionization potential and vertical electron affinity of the clusters were computed. Also, molecular orbital analysis of clusters was reported. Photoelectron spectra of the clusters were provided.

中文翻译：

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掺杂铜 C@Al12 的稳定性和电子性能：DFT 展望

摘要

本研究在mPW1PW91/6-311G( d , p )理论水平上阐述了Cu掺杂C@Al ₁₂团簇的稳定性和电子性质。考虑了C@Al ₁₁ Cu 和C@Al ₁₀ Cu ₂簇的可能异构体。确定了这些簇的最稳定的几何形状并提供了相应的结构参数。计算了团簇的结合能、垂直电离势和垂直电子亲和力。此外，还报道了簇的分子轨道分析。提供了团簇的光电子能谱。