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.
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Khodaverdi, F., Reza Ghiasi Stability and Electronic Properties of Cu-Doped C@Al12: A DFT Outlook. Russ. J. Phys. Chem. 97, 3311–3317 (2023). https://doi.org/10.1134/S0036024424030063
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DOI: https://doi.org/10.1134/S0036024424030063