Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method.

ABSTRACT: Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the {010} forsterite (Mg₂SiO₄) surface for their relevance in astrochemistry. We studied the interaction of benzene with the pristine {010} forsterite surface and with transition-metal cations (Fe²⁺ and Ni²⁺) using PBE-D4 and a vdW-inc

SUBMITTER: Campisi D 

PROVIDER: S-EPMC8154625 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature