Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters
Authors
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Reza Ghiasi
*
1
-
Vahid Daneshdoost
2
-
Rose Tale
2
Abstract
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
Keywords
References
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