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dc.contributor.authorAsakuma, Y.
dc.contributor.authorJee, L.
dc.contributor.authorNishimura, M.
dc.contributor.authorAng, Ming
dc.contributor.authorTade, Moses
dc.contributor.authorMaeda, K.
dc.contributor.authorFukui, K.
dc.date.accessioned2017-01-30T11:42:15Z
dc.date.available2017-01-30T11:42:15Z
dc.date.created2016-09-12T08:36:23Z
dc.date.issued2008
dc.identifier.citationAsakuma, Y. and Jee, L. and Nishimura, M. and Ang, M. and Tade, M. and Maeda, K. and Fukui, K. 2008. Quantum estimation of impurity effect for KDP crystal growth. Journal of Molecular Structure: THEOCHEM. 851 (1-3): pp. 225-231.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/14223
dc.identifier.doi10.1016/j.theochem.2007.11.017
dc.description.abstract

Many researchers have studied the impurity effect, which usually prevents step propagation of crystal surface. However, this effect has never been analyzed quantum-theoretically. Four aspects of impurity effect by metal ion for KDP crystal were investigated in this study by using Gaussian software and their tendencies were quantitatively considered through calculation results of quantum chemistry such as atomic charge and electrostatic potential of impurity. In particular, electrostatic distribution of impurity molecule is an important factor for impurity effect because the attractive force between (1 0 0) face and impurity can be predicted from these distributions. © 2007 Elsevier B.V. All rights reserved.

dc.publisherElsevier
dc.titleQuantum estimation of impurity effect for KDP crystal growth
dc.typeJournal Article
dcterms.source.volume851
dcterms.source.number1-3
dcterms.source.startPage225
dcterms.source.endPage231
dcterms.source.issn0166-1280
dcterms.source.titleJournal of Molecular Structure: THEOCHEM
curtin.departmentDepartment of Chemical Engineering
curtin.accessStatusFulltext not available


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