Por favor, use este identificador para citar o enlazar este ítem: http://dspace.utpl.edu.ec/handle/123456789/19188
Título : Periodic DFT study of molecular crystals
Autor : Rivera Escobar, R.
Stashans, A.
Castillo Malla, D.
Palabras clave : DFT
Fecha de publicación : 1-ene-2013
Editorial : Lecture Notes in Engineering and Computer Science
Resumen : Two molecular crystals have been studied using the first-principles density functional theory calculations within the generalized gradient approximation (GGA). It was found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the mentioned systems. Obtained results show that it is possible to reproduce very well the geometry of at least some molecular crystals if computational parameters are chosen adequately. In addition to reproducing crystalline structures of the compounds in close agreement with the available experimental data, the present work reports analysis on the chemical bonding in the materials and gives total and partial density of states of these molecular crystals for the first time.
URI : http://dspace.utpl.edu.ec/handle/123456789/19188
ISBN : 20780958
ISSN : 9.79E+17
Otros identificadores : doi
Aparece en las colecciones: Artículos de revistas Científicas

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