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Convergence from clusters to the bulk solid: Ab initio calculations of (MgO) x ( x =2–16) clusters
Author(s) -
Lü Xin,
Xu Xin,
Wang Nanqin,
Zhang Qianer
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:4<377::aid-qua7>3.0.co;2-d
Subject(s) - cluster (spacecraft) , dangling bond , chemistry , ab initio , convergence (economics) , adsorption , atom (system on chip) , cluster size , electronic structure , basis set , ab initio quantum chemistry methods , coupled cluster , computational chemistry , crystallography , density functional theory , molecule , hydrogen , organic chemistry , computer science , embedded system , economics , programming language , economic growth
The 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 β (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 detailed 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 3 C –Mg 3 C >O 4 C –Mg 3 C >O 3 C –Mg 4 C >O 4 c –Mg 4 c . ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 377–386, 1999