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dc.contributor.authorXu, X
dc.contributor.author徐昕
dc.contributor.authorNakatsuji, H
dc.contributor.authorEhara, M
dc.contributor.authorLu, X
dc.contributor.author吕鑫
dc.contributor.authorWang, NQ
dc.contributor.authorZhang, QE
dc.contributor.author张乾二
dc.date.accessioned2012-07-25T01:13:35Z
dc.date.available2012-07-25T01:13:35Z
dc.date.issued1998-08-26
dc.identifier.citationCHEMICAL PHYSICS LETTERS,1998,292(3):282-288zh_CN
dc.identifier.issn0009-2614
dc.identifier.urihttp://dx.doi.org/10.1016/S0009-2614(98)00687-3
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13329
dc.description.abstractAn ab initio study has been performed to investigate the influence of the surrounding point charges on the calculated electronic properties of the embedded NiO cluster. The employment of the nominal charges +/- 2.0 would cause overestimation of the crystal potential even for the so-called ionic oxide NiO. Several criteria, namely, the charge, potential, dipole moment and charge density consistence for determining the magnitude of point charges self-consistently have been proposed and examined. When the embedding point charges are spherically expanded, giving the embedding point charges a continuous distribution of charge density, a good agreement is reached between the calculated properties of the embedded cluster model and those of the bulk solid after charge density consistence is fulfilled. (C) 1998 Elsevier Science B.V. All rights reserved.zh_CN
dc.language.isoenzh_CN
dc.publisherELSEVIER SCIENCE BVzh_CN
dc.titleCluster modeling of metal oxides: the influence of the surrounding point charges on the embedded clusterzh_CN
dc.typeArticlezh_CN


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