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The origin of the stereochemically active Pb(II) lone pair : DFT calculations on PbO and PbS

Author
WALSH, Aron1 ; WATSON, Graeme W1
[1] Department of Chemistry, School of Natural Sciences, The University of Dublin Faculty of Science, Trinity College Dublin, Main Building, Dublin, Ireland
Source

Journal of solid state chemistry (Print). 2005, Vol 178, Num 5, pp 1422-1428, 7 p ; ref : 26 ref

CODEN
JSSCBI
ISSN
0022-4596
Scientific domain
Inorganic chemistry; Crystallography
Publisher
Elsevier, San Diego, CA
Publication country
United States
Document type
Article
Language
English
Author keyword
Density functional theory Electronic structure Lead oxide Lone pairs
Keyword (fr)
Asymétrie Composé binaire Densité état électron Etude théorique Méthode fonctionnelle densité Paramètre cristallin Plomb oxyde Plomb sulfure Simulation numérique Structure électronique O Pb Pb S PbO PbS Composé minéral
Keyword (en)
Asymmetry Binary compounds Electronic density of states Theoretical study Density functional method Lattice parameters Lead oxides Lead sulfides Digital simulation Electronic structure Inorganic compounds
Classification
Pascal
001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A10 Theories and models of many electron systems

Pascal
001 Exact sciences and technology / 001B Physics / 001B70 Condensed matter: electronic structure, electrical, magnetic, and optical properties / 001B70A Electron states / 001B70A20 Electron density of states and band structure of crystalline solids / 001B70A20P Other inorganic compounds

Pacs
7115M Density functional theory, local density approximation

Pacs
7120P Other inorganic compounds

Discipline
Physics of condensed state : electronic structure, electrical, magnetic and optical properties
Origin
Inist-CNRS
Database
PASCAL
INIST identifier
16772349

Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS

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