New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics

Kai Yang, Ali Kachmar, Bu Wang, N. M.Anoop Krishnan, Magdalena Balonis, Gaurav Sant, Mathieu Bauchy

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Amorphous TiO2 (a-TiO2) could offer an attractive alternative to conventional crystalline TiO2 phases for photocatalytic applications. However, the atomic structure of a-TiO2 remains poorly understood with respect to that of its crystalline counterparts. Here, we conduct some classical molecular dynamics simulations of a-TiO2 based on a selection of empirical potentials. We show that, on account of its ability to dynamically assign the charge of each atom based on its local environment, the second-moment tight-binding charge equilibration potential yields an unprecedented agreement with available experimental data. Based on these simulations, we investigate the degree of order and disorder in a-TiO2. Overall, the results suggest that a-TiO2 features a large flexibility in its local topology, which may explain the high sensitivity of its structure to the synthesis method being used.

Original languageEnglish
Article number094501
JournalJournal of Chemical Physics
Volume149
Issue number9
DOIs
Publication statusPublished - 7 Sep 2018

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atomic structure
Molecular dynamics
molecular dynamics
flexibility
topology
simulation
disorders
moments
sensitivity
Crystalline materials
synthesis
atoms
Topology
Atoms
Computer simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics. / Yang, Kai; Kachmar, Ali; Wang, Bu; Krishnan, N. M.Anoop; Balonis, Magdalena; Sant, Gaurav; Bauchy, Mathieu.

In: Journal of Chemical Physics, Vol. 149, No. 9, 094501, 07.09.2018.

Research output: Contribution to journalArticle

Yang, Kai ; Kachmar, Ali ; Wang, Bu ; Krishnan, N. M.Anoop ; Balonis, Magdalena ; Sant, Gaurav ; Bauchy, Mathieu. / New insights into the atomic structure of amorphous TiO2 using tight-binding molecular dynamics. In: Journal of Chemical Physics. 2018 ; Vol. 149, No. 9.
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