Please use this identifier to cite or link to this item: http://dspace.utpl.edu.ec/jspui/handle/123456789/18784
Title: Properties of the silver cyclic amide Ag2(C4H4NO2)2(H2O) crystal from the periodic DFT computations
Authors: Stashans, A.
Keywords: chemical bonding
metadata.dc.date.available: 2017-06-16T22:02:21Z
Issue Date: 1-Jan-2014
Publisher: Journal of Structural Chemistry
Abstract: © 2014 Pleiades Publishing, Ltd.A molecular crystal of silver cyclic amide Ag2(C4H4NO2)2(H2O) is studied using first-principles density functional theory calculations within the generalized gradient approximation (GGA). A number of different exchange-correlation functionals are considered for a possible treatment of the system. It is found that the Perdew-Burke-Ernzerhof (PBE) GGA exchange-correlation functionals are adequate for the Ag2(C4H4NO2)2(H2O) crystal. The results obtained show the possibility to reproduce rather well the geometry of at least some molecular crystals by means of the periodic solid-state calculations if the computational parameters are chosen adequately. The present work also reports the analysis of the chemical bonding in the material and gives the total and partial density of states. Our solid-state computations point out the possible magnetic properties of the molecular crystal under study.
metadata.dc.identifier.other: 10.1134/S0022476614040052
URI: http://dspace.utpl.edu.ec/handle/123456789/18784
ISBN: 224766
Other Identifiers: 10.1134/S0022476614040052
Other Identifiers: 10.1134/S0022476614040052
metadata.dc.type: Article
Appears in Collections:Artículos de revistas Científicas

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