Título

Linear optical response of (6,0) boron nitride nanotubes adsorbed with molecular hydrogen

Autor

NORBERTO ARZATE PLATA

RAUL ALFONSO VAZQUEZ NAVA

EFRAIN MEJIA BELTRAN

Nivel de Acceso

Acceso Abierto

Licencia

http://creativecommons.org/licenses/by-nc-nd/4.0

Materias

CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA - (CTI) CIENCIAS FÍSICO MATEMÁTICAS Y CIENCIAS DE LA TIERRA - (CTI)

Resumen o descripción

We performed a study of the molecular adsorption of hydrogen on BN nanotubes. We present ab initio calculations for the linear optical response of single wall zigzag BN(6,0) nanotubes as a function of the hydrogen adsorption on the exterior surface of the nanotube. The calculation of the linear optical response is performed by using density functional theorywith the use of plane waves and pseudopotentials. We consider four different nanotube‐structures adsorbed with different coverage of molecular hydrogen.We find optimized atomic coordinates for such structures and calculate binding energies for the molecule of hydrogen on the nanotube.After having the linear response of the considered structures, we have calculated their energy loss function spectra. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

Fecha de publicación

5 de junio de 2008

Tipo de publicación

Artículo

Recurso de información

http://cio.repositorioinstitucional.mx/jspui/handle/1002/1135

Formato

application/pdf

Repositorio Orígen

REPOSITORIO INSTITUCIONAL DEL CIO

Descargas

199