Show simple item record

dc.contributor.authorLu, X
dc.contributor.author吕鑫
dc.contributor.authorXu, X
dc.contributor.author徐昕
dc.contributor.authorWang, NQ
dc.contributor.authorZhang, QN
dc.contributor.author张乾二
dc.date.accessioned2012-07-14T02:30:08Z
dc.date.available2012-07-14T02:30:08Z
dc.date.issued1999-04-21
dc.identifier.citationINTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,1999,73(4):377-386zh_CN
dc.identifier.issn0020-7608
dc.identifier.urihttp://dx.doi.org/doi:10.1002/(SICI)1097-461X(1999)73:4<377::AID-QUA7>3.0.CO;2-D
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/13236
dc.description.abstractThe electronic structures of a series of (MgO)(x) (x = 2-16) clusters cut out from MgO solid have been calculated by means of ab initio method. The convergence of the electronic properties and the adsorption properties of (MgO)(x) clusters with the increase of cluster size has been investigated. The calculation results demonstrated a good correlation of the topologic parameters N-d (the total amount of dangling bonds of a cut-out cluster) and beta (the average dangling bonds on each in-cluster atom) with the stability of clusters, which not only provides an efficient way to set up a good cluster model of a given size without paying for the high cost of derailed preliminary calculations, but also ensures a good convergence from the cluster to the surface. Atomic O adsorption on differently coordinated pair sites of O-XC-Mg-YC has been considered with cubic (MgO)(x) (x = 4, 6, 8) cluster models. The calculation results show the adsorption is more site dependent than size dependent and the cubic (MgO)(x) models provide a convergent description of the reactivity in the order of O-3C-Mg-3C > O-4C-Mg-3C > O-3C-Mg-4C > O-4C-Mg-4C. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 377-386, 1999.zh_CN
dc.language.isoenzh_CN
dc.publisherJOHN WILEY & SONS INCzh_CN
dc.subjectcluster-surface analogyzh_CN
dc.subjectcluster modelingzh_CN
dc.subjectmagnesium oxidezh_CN
dc.subjectab initio calculationszh_CN
dc.subjectoxygen adsorptionzh_CN
dc.titleConvergence from clusters to the bulk solid: Ab initio calculations of (MgO)(x) (x=2-16) clusterszh_CN
dc.typeArticlezh_CN


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record