The origin of the electron distribution in SnO
Citation:
Watson, Graeme W., The origin of the electron distribution in SnO, Journal of Chemical Physics, 114, 2, 2001, 758 - 763Download Item:
Abstract:
The origin of the electron distribution in SnO
Graeme W. Watson
Department of Chemistry, Trinity College, Dublin 2, Ireland
~
Received 12 September 2000; accepted 17 October 2000
!
Gradient corrected density functional theory calculations have been performed on SnO in the
litharge and idealized CsCl structures with the litharge structure in good agreement with experiment.
The CsCl structured SnO has a spherical electron density whereas the litharge structured SnO has
a nonspherical electron distribution. Such asymmetry is often attributed to a sterically active lone
pair formed by the 5
s
2
electrons which does not take part in chemical bonding. However, analysis
of the density of states and band structures indicates that the situation is more complicated. In CsCl
structured SnO mixing of the Sn 5
s
with the oxygen 2
p
electronic states results in filled bonding
and antibonding combinations. The antibonding combinations, at the top of valence band, can
interact with Sn 5
p
to stabilize the structure, only when in the distorted litharge structure resulting
in the asymmetric electron density. This is in contrast to the classical theory of hybridization of the
tin 5
s
and 5
p
orbitals to form a ``lone pair?? as the asymmetric electron distribution is the result of
the tin?oxygen covalent interactions.
Author's Homepage:
http://people.tcd.ie/watsongDescription:
PUBLISHED
Author: WATSON, GRAEME WILLIAM
Type of material:
Journal ArticleCollections
Series/Report no:
Journal of Chemical Physics;114;
2;
Availability:
Full text availableKeywords:
``lone pair??Metadata
Show full item recordLicences: