Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/19188
Title: Periodic DFT study of molecular crystals
Authors: Rivera Escobar, R.
Stashans, A.
Castillo Malla, D.
Keywords: DFT
metadata.dc.date.available: 2013-03-13
2017-06-16T22:03:06Z
Issue Date: 1-Jan-2013
Publisher: Lecture Notes in Engineering and Computer Science
Abstract: 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.
metadata.dc.identifier.other: doi
URI: http://dspace.utpl.edu.ec/handle/123456789/19188
ISBN: 20780958
ISSN: 9.79E+17
Other Identifiers: doi
Other Identifiers: doi
metadata.dc.language: Inglés
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas



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