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Article: Computational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6

TitleComputational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6
Authors
Issue Date2007
Citation
Physical Chemistry Chemical Physics, 2007, v. 9, n. 17, p. 2094-2102 How to Cite?
AbstractThe Bi-O interactions and the Bi lone-pairs in monoclinic BiB 3O6 are investigated with gradient-corrected hybrid B3PW density functional theory within the Gaussian-orbital-based CO-LCAO scheme. The Bi 6s and O 2p orbitals contribute to both bonding and antibonding interactions below the Fermi level. The stereochemical activity of the Bi lone-pairs was found to have a major origination from the primary interaction for the Bi 6s-O 2p antibonding orbital. The Bi 6p orbitals are not critically responsible for the non-spherical shape of the Bi lone-pairs, although they indeed participate into the secondary interaction with the Bi 6s-O 2p antibonding states. It is also suggested that O 2p components within the Bi lone-pairs are dominantly significant for the optical responses of BiB3O6 over the Bi 6s components. © the Owner Societies.
Persistent Identifierhttp://hdl.handle.net/10722/230784
ISSN
2015 Impact Factor: 4.449
2015 SCImago Journal Rankings: 1.836

 

DC FieldValueLanguage
dc.contributor.authorYang, Jun-
dc.contributor.authorDolg, Michael-
dc.date.accessioned2016-09-01T06:06:48Z-
dc.date.available2016-09-01T06:06:48Z-
dc.date.issued2007-
dc.identifier.citationPhysical Chemistry Chemical Physics, 2007, v. 9, n. 17, p. 2094-2102-
dc.identifier.issn1463-9076-
dc.identifier.urihttp://hdl.handle.net/10722/230784-
dc.description.abstractThe Bi-O interactions and the Bi lone-pairs in monoclinic BiB 3O6 are investigated with gradient-corrected hybrid B3PW density functional theory within the Gaussian-orbital-based CO-LCAO scheme. The Bi 6s and O 2p orbitals contribute to both bonding and antibonding interactions below the Fermi level. The stereochemical activity of the Bi lone-pairs was found to have a major origination from the primary interaction for the Bi 6s-O 2p antibonding orbital. The Bi 6p orbitals are not critically responsible for the non-spherical shape of the Bi lone-pairs, although they indeed participate into the secondary interaction with the Bi 6s-O 2p antibonding states. It is also suggested that O 2p components within the Bi lone-pairs are dominantly significant for the optical responses of BiB3O6 over the Bi 6s components. © the Owner Societies.-
dc.languageeng-
dc.relation.ispartofPhysical Chemistry Chemical Physics-
dc.titleComputational investigation of the Bi lone-pairs in monoclinic bismuth triborate BiB3O6-
dc.typeArticle-
dc.description.natureLink_to_subscribed_fulltext-
dc.identifier.doi10.1039/b615210d-
dc.identifier.scopuseid_2-s2.0-34347329321-
dc.identifier.volume9-
dc.identifier.issue17-
dc.identifier.spage2094-
dc.identifier.epage2102-

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