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Original Article

Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters



In the current investigation, computational viewpoint of doped C20 nano-cage with Zn, Cu+, Ni2+, and Co3+ was described at B3LYP*/6-311G(d,p) level of theory in singlet spin state. Vibrational analysis was established retaining of the optimized nano-cage of the minimum potential energy curve. M-C bond lengths, electronic spatial extent (ESE), photoelectron spectrum (PES) and the results of molecular orbital analysis of the studied clusters were reported. QTAIM results were considered to exploration of metal-carbon bonds characters. NICS values were provided to illustration of aromaticity the clusters. Also, doping outcome on the linear and nonlinear optical properties the clusters was demonstrated.

Graphical Abstract



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