Density functional theory study of lithium and fluoride doped boron nitride sheet

We have performed first principles total energy calculations to investigate the structural and reactivity parameters of the lithium and fluoride doped graphene and boron nitride coronene-like (C24H12) structure nanosheets. The exchange and correlations potential energies are treated in the local density approximation (LDA) within the parameterization of Perdew-Wang (PWC) and the doubly polarized atomic base (DNP). The obtainment of non-negative frequencies was the criterion for structural stability. Chemical potential, hardness and electrophilicy index, as well as bond length are reported. The B atom is substituted by Li and F atoms preserving the hexagonal structure, however, the stability is reached only with the Li atom. The covalence and the chemical reactivity are bigger when compared with the corresponding isolated systems. (copyright 2010 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)