Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials

Shuji Ogata, Hiroshi Iyetomi, Kenji Tsuruta, Fuyuki Shimojo, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta

Research output: Chapter in Book/Report/Conference proceedingChapter

1 Citation (Scopus)

Abstract

A new interatomic potential has been developed for molecular-dynamics simulations of TiO2 based on the formalism of Streitz and Mintmire [J. Adhesion Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity-equalization principle. The present potential reproduces various quantities of rutile crystal including vibrational density of states, static dielectric constants, melting temperature, elastic moduli, and surface relaxation. Calculated cohesive-energy and dielectric constants for anatase crystal agree well with experimental data. The potential is applied to TiO2 nanoclusters (size 60-80 angstrom) for both anatase and rutile phases to analyze their equilibrium configuration and space-charge distribution. Stable double-charge layer is found in the surface region of a spherical nanocluster for both rutile and anatase, resulting in enhanced Coulomb-repulsion between the nanoclusters at close proximity.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Pages667-672
Number of pages6
Volume581
Publication statusPublished - 2000
EventThe 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III' - Boston, MA, USA
Duration: Nov 29 1999Dec 2 1999

Other

OtherThe 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III'
CityBoston, MA, USA
Period11/29/9912/2/99

Fingerprint

Nanoclusters
Titanium dioxide
Permittivity
Surface relaxation
Electronegativity
Crystals
Charge distribution
Electric space charge
Melting point
Molecular dynamics
Adhesion
Elastic moduli
Computer simulation
titanium dioxide

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Ogata, S., Iyetomi, H., Tsuruta, K., Shimojo, F., Kalia, R. K., Nakano, A., & Vashishta, P. (2000). Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials. In Materials Research Society Symposium - Proceedings (Vol. 581, pp. 667-672). Materials Research Society.

Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials. / Ogata, Shuji; Iyetomi, Hiroshi; Tsuruta, Kenji; Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya.

Materials Research Society Symposium - Proceedings. Vol. 581 Materials Research Society, 2000. p. 667-672.

Research output: Chapter in Book/Report/Conference proceedingChapter

Ogata, S, Iyetomi, H, Tsuruta, K, Shimojo, F, Kalia, RK, Nakano, A & Vashishta, P 2000, Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials. in Materials Research Society Symposium - Proceedings. vol. 581, Materials Research Society, pp. 667-672, The 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III', Boston, MA, USA, 11/29/99.
Ogata S, Iyetomi H, Tsuruta K, Shimojo F, Kalia RK, Nakano A et al. Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials. In Materials Research Society Symposium - Proceedings. Vol. 581. Materials Research Society. 2000. p. 667-672
Ogata, Shuji ; Iyetomi, Hiroshi ; Tsuruta, Kenji ; Shimojo, Fuyuki ; Kalia, Rajiv K. ; Nakano, Aiichiro ; Vashishta, Priya. / Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials. Materials Research Society Symposium - Proceedings. Vol. 581 Materials Research Society, 2000. pp. 667-672
@inbook{ade6948bb34e4ed99eb5a32db866fa25,
title = "Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials",
abstract = "A new interatomic potential has been developed for molecular-dynamics simulations of TiO2 based on the formalism of Streitz and Mintmire [J. Adhesion Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity-equalization principle. The present potential reproduces various quantities of rutile crystal including vibrational density of states, static dielectric constants, melting temperature, elastic moduli, and surface relaxation. Calculated cohesive-energy and dielectric constants for anatase crystal agree well with experimental data. The potential is applied to TiO2 nanoclusters (size 60-80 angstrom) for both anatase and rutile phases to analyze their equilibrium configuration and space-charge distribution. Stable double-charge layer is found in the surface region of a spherical nanocluster for both rutile and anatase, resulting in enhanced Coulomb-repulsion between the nanoclusters at close proximity.",
author = "Shuji Ogata and Hiroshi Iyetomi and Kenji Tsuruta and Fuyuki Shimojo and Kalia, {Rajiv K.} and Aiichiro Nakano and Priya Vashishta",
year = "2000",
language = "English",
volume = "581",
pages = "667--672",
booktitle = "Materials Research Society Symposium - Proceedings",
publisher = "Materials Research Society",

}

TY - CHAP

T1 - Intercluster interaction of TiO2 nanoclusters using variable-charge interatomic potentials

AU - Ogata, Shuji

AU - Iyetomi, Hiroshi

AU - Tsuruta, Kenji

AU - Shimojo, Fuyuki

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Vashishta, Priya

PY - 2000

Y1 - 2000

N2 - A new interatomic potential has been developed for molecular-dynamics simulations of TiO2 based on the formalism of Streitz and Mintmire [J. Adhesion Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity-equalization principle. The present potential reproduces various quantities of rutile crystal including vibrational density of states, static dielectric constants, melting temperature, elastic moduli, and surface relaxation. Calculated cohesive-energy and dielectric constants for anatase crystal agree well with experimental data. The potential is applied to TiO2 nanoclusters (size 60-80 angstrom) for both anatase and rutile phases to analyze their equilibrium configuration and space-charge distribution. Stable double-charge layer is found in the surface region of a spherical nanocluster for both rutile and anatase, resulting in enhanced Coulomb-repulsion between the nanoclusters at close proximity.

AB - A new interatomic potential has been developed for molecular-dynamics simulations of TiO2 based on the formalism of Streitz and Mintmire [J. Adhesion Sci. Technol. 8, 853 (1994)], in which atomic charges vary dynamically according to the generalized electronegativity-equalization principle. The present potential reproduces various quantities of rutile crystal including vibrational density of states, static dielectric constants, melting temperature, elastic moduli, and surface relaxation. Calculated cohesive-energy and dielectric constants for anatase crystal agree well with experimental data. The potential is applied to TiO2 nanoclusters (size 60-80 angstrom) for both anatase and rutile phases to analyze their equilibrium configuration and space-charge distribution. Stable double-charge layer is found in the surface region of a spherical nanocluster for both rutile and anatase, resulting in enhanced Coulomb-repulsion between the nanoclusters at close proximity.

UR - http://www.scopus.com/inward/record.url?scp=0033704030&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0033704030&partnerID=8YFLogxK

M3 - Chapter

VL - 581

SP - 667

EP - 672

BT - Materials Research Society Symposium - Proceedings

PB - Materials Research Society

ER -