An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite

G. V. Gibbs, Andrew E. Whitten, Mark A. Spackman, Marilena Stimpfl, Robert T Downs, Michael D. Carducci

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

The use of Hirshfeld type radial functions to explore electron density distribution for silica polymorph coesite was discussed. The results show a local concentration and localization of electron density in both the bonding and nonbonding regions of coesite. The preference of hydrogen for the oxide anions proves that the anions are not spherical in shape and possess lone pair features. The SiO bond was shown to be more ionic than a bond of intermediate character, because of its electronegative behavior.

Original languageEnglish (US)
Pages (from-to)12996-13006
Number of pages11
JournalJournal of Physical Chemistry B
Volume107
Issue number47
StatePublished - Nov 27 2003

Fingerprint

coesite
Electronic density of states
Polymorphism
Silicon Dioxide
Anions
density distribution
Negative ions
Silica
silicon dioxide
anions
Carrier concentration
interactions
Hydrogen
Oxides
oxides
Water
hydrogen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite. / Gibbs, G. V.; Whitten, Andrew E.; Spackman, Mark A.; Stimpfl, Marilena; Downs, Robert T; Carducci, Michael D.

In: Journal of Physical Chemistry B, Vol. 107, No. 47, 27.11.2003, p. 12996-13006.

Research output: Contribution to journalArticle

Gibbs, G. V. ; Whitten, Andrew E. ; Spackman, Mark A. ; Stimpfl, Marilena ; Downs, Robert T ; Carducci, Michael D. / An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite. In: Journal of Physical Chemistry B. 2003 ; Vol. 107, No. 47. pp. 12996-13006.
@article{be128575bd0f4127b7cd1b0720c1865b,
title = "An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite",
abstract = "The use of Hirshfeld type radial functions to explore electron density distribution for silica polymorph coesite was discussed. The results show a local concentration and localization of electron density in both the bonding and nonbonding regions of coesite. The preference of hydrogen for the oxide anions proves that the anions are not spherical in shape and possess lone pair features. The SiO bond was shown to be more ionic than a bond of intermediate character, because of its electronegative behavior.",
author = "Gibbs, {G. V.} and Whitten, {Andrew E.} and Spackman, {Mark A.} and Marilena Stimpfl and Downs, {Robert T} and Carducci, {Michael D.}",
year = "2003",
month = "11",
day = "27",
language = "English (US)",
volume = "107",
pages = "12996--13006",
journal = "Journal of Physical Chemistry B Materials",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "47",

}

TY - JOUR

T1 - An Exploration of Theoretical and Experimental Electron Density Distributions and SiO Bonded Interactions for the Silica Polymorph Coesite

AU - Gibbs, G. V.

AU - Whitten, Andrew E.

AU - Spackman, Mark A.

AU - Stimpfl, Marilena

AU - Downs, Robert T

AU - Carducci, Michael D.

PY - 2003/11/27

Y1 - 2003/11/27

N2 - The use of Hirshfeld type radial functions to explore electron density distribution for silica polymorph coesite was discussed. The results show a local concentration and localization of electron density in both the bonding and nonbonding regions of coesite. The preference of hydrogen for the oxide anions proves that the anions are not spherical in shape and possess lone pair features. The SiO bond was shown to be more ionic than a bond of intermediate character, because of its electronegative behavior.

AB - The use of Hirshfeld type radial functions to explore electron density distribution for silica polymorph coesite was discussed. The results show a local concentration and localization of electron density in both the bonding and nonbonding regions of coesite. The preference of hydrogen for the oxide anions proves that the anions are not spherical in shape and possess lone pair features. The SiO bond was shown to be more ionic than a bond of intermediate character, because of its electronegative behavior.

UR - http://www.scopus.com/inward/record.url?scp=0344553333&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0344553333&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0344553333

VL - 107

SP - 12996

EP - 13006

JO - Journal of Physical Chemistry B Materials

JF - Journal of Physical Chemistry B Materials

SN - 1520-6106

IS - 47

ER -