TY - EJOUR
AU - Ghiasi, Reza
AU - Daneshdoost, Vahid
AU - Tale, Rose
PY - 2024
DA - April
TI - Exploring of structural, electronic, and optical properties of transition metal doped C20 clusters
T2 - International Journal of Nano Dimension (Int. J. Nano Dimens.)
VL - 15
L1 - https://oiccpress.com/international-journal-of-nano-dimension/article/exploring-of-structural-electronic-and-optical-properties-of-transition-metal-doped-c20-clusters/
DO - 10.57647/j.ijnd.2024.1503.22
N2 - 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.
IS - 3
PB - OICC Press
KW - NICS, C20 cluster, Electronic Spatial Extent (ESE), Photoelectron spectrum (PES), Polarizability 
EN -