Insights into vibrational and electronic properties of (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) chemical bonding with (CuO)n clusters: a DFT study
Density functional theory (DFT) was used to study the electronic SIDEBOARD and vibrational properties of the chemical bond between the [6,6]-phenyl-C61-Butyric acid methyl ester (PCBM) and (CuO)n clusters.After chemical adsorption, the HOMO orbitals of PCBM primarily shifted towards (CuO)n, leading to a noticeable reduction in the band gap.Similarl