H. Hernández Cocoletzi

LDA approximation based analysis of the adsorption of O3 by boron nitride sheet

Abstract Based on the density functional theory whitin the local density aproximation, we investigated the adsorption of the ozone molecule by the boron nitride sheet. To model the sheet we used a planar CnHm cluster; four high symmetry sites in the mesh were considered. A total energy calculation indicates that the boron nitride sheet remains planar and the ozone is adsorbed with an energy of 0.41 eV; the ozone reacts with the sheet forming an epoxy group and an oxygen molecule in an unstable configuration.

A theoretical analysis of the role of defects in the adsorption of hydrogen sulfide on graphene

Density functional theory studies are reported to analyze the interaction between hydrogen sulfide (H2S) and graphene. The electron-ion interactions have been modeled using ultrasoft pseudopotentials and the exchange-correlation energies have been approximated by the method of the generalized gradient approximation in the parameterization of Perdew-Burke-Ernzerhof. Three graphene structures, one intrinsic and two with defects (vacancy and sustitution), and four H2S concentrations have been studied. The optimal geometries, binding energies, density of states (DOS) and charge density were obtained. In order to study the adsorption process three high symmetry sites were considered, namely, top, bridge, and center. The preferential adsorption structure corresponds to the center site in a physical way. The DOS of graphene-H2S systems shows a metallic behavior which coincides with the behavior of the isolated graphene. The geometrical structure of the graphene and the hydrogen sulfide remains unchanged.

Stability and electronic properties of armchair boron nitride/carbon nanotubes

ABSTRACT In this work are studied the electronic and structural properties of armchair boron nitride/carbon nanotubes using first principles calculations. The density functional within the generalized gradient approximation (HSEh1PBE-GGA) is used. For each composition, different bonding schemes for the construction of the hybrid systems were employed. Among them, structural stability with neutral charge was determined for the following compositions: T1: B40N35C75H20, T2: B35N40C75H20, T3: B37N38C75H20, T4 : B37N37C76H20, and T7: B35N35C80H20. All these hybrid nanotubes have high polarity; the T3, T4 and T7 are semiconductors: whereas T1 and T2 are conductor in character. The formers also have magnetic behavior. These properties together with a low-chemical potential suggest applications as nano-vehicle for drug delivery. These mixed nanotubes also have potential applications in the electronic devices based on the small work function.