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: Contribution to journalArticlepeer-review

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
Pages (from-to)667-672
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume581
Publication statusPublished - Jan 1 2000

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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