Standard

Derivation of force field parameters for TiO2-H2O systems from ab initio calculations. / Bandura, A. V.; Kubicki, J. D.

In: Journal of Physical Chemistry B, Vol. 107, No. 40, 09.10.2003, p. 11072-11081.

Research output: Contribution to journal › Article › peer-review

Harvard

Bandura, AV & Kubicki, JD 2003, 'Derivation of force field parameters for TiO2-H2O systems from ab initio calculations', Journal of Physical Chemistry B, vol. 107, no. 40, pp. 11072-11081.

APA

Bandura, A. V., & Kubicki, J. D. (2003). Derivation of force field parameters for TiO2-H2O systems from ab initio calculations. Journal of Physical Chemistry B, 107(40), 11072-11081.

Vancouver

Bandura AV, Kubicki JD. Derivation of force field parameters for TiO2-H2O systems from ab initio calculations. Journal of Physical Chemistry B. 2003 Oct 9;107(40):11072-11081.

Author

Bandura, A. V. ; Kubicki, J. D. / Derivation of force field parameters for TiO2-H2O systems from ab initio calculations. In: Journal of Physical Chemistry B. 2003 ; Vol. 107, No. 40. pp. 11072-11081.

BibTeX

@article{af9c69fcf1884853b885e13b77fe452e,
title = "Derivation of force field parameters for TiO2-H2O systems from ab initio calculations",
abstract = "Periodic (CASTEP and DMol3) and cluster (Gaussian 98 and DMol3) ab initio calculations were carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. A force field was derived from previously existing force fields for bulk TiO2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti-O-H bonding, and H-bonding on TiO2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of α-TiO2 (rutile).",
author = "Bandura, {A. V.} and Kubicki, {J. D.}",
year = "2003",
month = oct,
day = "9",
language = "English",
volume = "107",
pages = "11072--11081",
journal = "Journal of Physical Chemistry B",
issn = "1520-6106",
publisher = "American Chemical Society",
number = "40",

}

RIS

TY - JOUR

T1 - Derivation of force field parameters for TiO2-H2O systems from ab initio calculations

AU - Bandura, A. V.

AU - Kubicki, J. D.

PY - 2003/10/9

Y1 - 2003/10/9

N2 - Periodic (CASTEP and DMol3) and cluster (Gaussian 98 and DMol3) ab initio calculations were carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. A force field was derived from previously existing force fields for bulk TiO2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti-O-H bonding, and H-bonding on TiO2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of α-TiO2 (rutile).

AB - Periodic (CASTEP and DMol3) and cluster (Gaussian 98 and DMol3) ab initio calculations were carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. A force field was derived from previously existing force fields for bulk TiO2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti-O-H bonding, and H-bonding on TiO2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of α-TiO2 (rutile).

UR - http://www.scopus.com/inward/record.url?scp=0242323676&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0242323676

VL - 107

SP - 11072

EP - 11081

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 40

ER -

ID: 43151547