title: Why h atom prefers the on-top site and alkali metals favor the middle hollow site on the Basal plane of graphite.
abstract: In this work, the different adsorption properties of H and alkali metal atoms on the basal plane of graphite are studied and compared using a density functional method on the same model chemistry level. The results show that H prefers the "on-top site" while alkali metals favor the "middle hollow site" of graphite basal plane due to the unique electronic structures of H, alkali metals, and graphite. H has a higher electronegativity than carbon, preferring to form a covalent bond with C atoms, whereas alkaline metals have lower electronegativity, tending to adsorb on the highest electrostatic potential sites. During adsorption, there are more charges transferred from alkali metal to graphite than from H to graphite.
authors.affiliation: ARC Centre for Functional Nanomaterials, School of Engineering, University of Queensland, QLD 4072, Australia. johnz@cheque.uq.edu.au
authors.forename: Zhong Hua
authors.initials: ZH
authors.lastname: Zhu
authors.forename: Gao Qing
authors.initials: GQ
authors.lastname: Lu
authors.forename: Fu Yang
authors.initials: FY
authors.lastname: Wang