Abstract

CHIGO ANOTA, E.  and  SALAZAR VILLANUEVA, M.. Caracterización DFT de la adsorción de H₂0 por el cúmulo de nitruro de boro tipo grafeno. Superf. vacío [online]. 2009, vol.22, n.2, pp.23-28. ISSN 1665-3521.

We have investigated the adsorption of water molecule (H2O) on a boron nitride cluster that has as initial configuration to coroneno (C₂₄H₁₂). All calculations were carried out based on ab initio quantum mechanical calculations. From HOMO-LUMO analysis is reported a very important transition when one atom of nitrogen is substituted for carbon in this cluster (NB) from 5.17 eV. up to 3.93 eV. This decrease in electronic gap value to favorate the adsorption processes of water molecule on BN cluster. Moreover the chemical potential, chemical hardness and electrofilics values are reported.

Keywords : Coronene; Boron nitride cluster; DFT theory.