Adsorptions of acetylene molecule on the C@Al 12 and decorated C@Al 12 nanoclusters with Fe, Co, Ni, and Cu: A DFT investigation

In this study, adsorption of C 2 H 2 molecule on the C@Al 12 and decorated C@Al 12 nanoclusters with Fe, Co, Ni, and Cu was examined at the LC-ωPBE/6-311G(d,p) level of theory. Interactions between nano-cages with C 2 H 2 molecule were explored with Energy decomposition analysis (EDA) and independent gradient model analysis based on Hirshfeld partition of molecular density (IGMH). Interaction strength between two fragments was compared in solely nano-cage and metal decorated nano-cages. Dipole moment, CC and M-C bond distances variations were illustrated in the studied complexes. Molecular orbital analysis of the C 2 H 2 … C@Al 12 and C 2 H 2 … C@Al 12 … M nano-cages was given. Charge transfer between two fragments was explored using Charge decomposition analysis (CDA) and extended charge decomposition analysis (ECDA) methods. Also, a difference map of electron density between the studied complex and their constituents for a specified real space function was provided.