OICC Press International Journal of Nano Dimension 2228-5059 15 3 (July 2024) 2024 06 15 Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters 10.57647/j.ijnd.2024.1503.22 EN Reza Ghiasi Department of Chemistry, Faculty of science, East Tehran Branch, Islamic Azad University, Tehran, Iran. 0000-0002-1200-6376 Vahid Daneshdoost Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran. 0000-0001-5770-3063 Rose Tale Department of Chemistry, Arak Branch, Islamic Azad University, Arak, Iran. 0009-0004-4757-2871 Journal Article 2024 06 15 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.