Electronic Estructure
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1. AdsorÃÃo de Trihalometanos em Nanotubos de Carbono. / Trihalomethanes Adsorption on Carbon Nanotubes.
In this work we study the interaction of thihalomethanes (THM) with single wall carbon nanotubes using first principles calculations based on the Density Functional Theory (DFT), implemented in the SIESTA code which uses pseudopotentials to describe core electrons and localized basis to expand the valence wavefunctions. The adsorption of CHCl3 (the most impo
Publicado em: 2008