Theoretical study of boron, beryllium and lithium clusters (n=2-6), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster/g-C3N4] systems

Abstract

The adsorption of boron, beryllium and lithium clusters on graphitic carbon nitride g-C₃N₄, and the adsorption of styrene molecule on the B, Be, Li cluster/g-C₃N₄ sheet have been investigated through the density functional theory (DFT) calculations. Our calculations show distortion of the geometry of the clusters when coordinating with the g-C₃N₄ sheet. Boron (n = 5 and 6), beryllium (n = 2-4, 6) and Li₃ cluster on g-C₃N₄ present characteristics to adsorb a styrene molecule. The styrene on Be₄/g-C₃N₄ system exhibits better adsorption, due to the beryllium atoms have strong interactions with the π-orbitals of the aromatic ring of the styrene molecule. The study of natural bond orbitals of styrene-cluster/g-C₃N₄ systems showed the donation process from the styrene molecule and the g-C₃N₄ sheet towards the boron, beryllium and lithium clusters. Only back donation was observed the boron and beryllium clusters.

Keywords: Beryllium; Boron; Cluster; Graphitic carbon nitride; Lithium; Styrene.