Interaction of BN- and BP-doped graphene nanoflakes with some representative neutral molecules and anions

Abstract

The interaction of BN-and BP-doped graphene nanoflakes with some representative neutral molecules and anions (H 2 O, HF, SH − , CH 3 O − , BO 2 − , F − ) has been studied through density functional theory (DFT) calculations. The neutral molecules remain physisorbed whereas all the anions but one remains chemisorbed. Thermodynamically, most of the studied systems are found to be stable. Conceptual DFT-based reactivity descriptors were employed in order to provide rationale behind such observation. The nature of interactions in cases of the anions is predominantly of covalent type whereas the same for neutral molecules is of non-covalent type. The electrostatic and orbital interactions play important roles in stabilising the absorbed moieties. The kinetic stability of the absorbed moieties is confirmed through an atom-centred density matrix propagation simulation at 298 K temperature up to 500 fs. All the studied systems show excellent kinetic stability and remain absorbed up to 500 fs exhibiting rich vibrational and rotational dynamical evolutions.