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Abstract <p>Within the framework of the “quantum theory of atoms in a molecule,” the ionic nature of the bonding of a subnanosized cluster (TiO<sub>2</sub>)<sub>10</sub> with water molecules and the predominant contribution to the binding energy of contacts of the Ti…O type have been established. The influence of water on the energies of boundary orbitals and the energy gap (TiO<sub>2</sub>)<sub>10</sub> within the framework of the model of a polarizable continuum and a discrete hydration shell, as well as temperature accounting using ab initio molecular dynamics, is shown.</p>

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Modeling of the Influence of the Aquatic Environment on the Energies of Boundary Orbitals of Subnanosized Titanium Dioxide Cluster

  • 期刊论文

  • 发表日期：

    2025年3月1日

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  • G. P. Mikhailov

摘要

Abstract

Within the framework of the “quantum theory of atoms in a molecule,” the ionic nature of the bonding of a subnanosized cluster (TiO2)10 with water molecules and the predominant contribution to the binding energy of contacts of the Ti…O type have been established. The influence of water on the energies of boundary orbitals and the energy gap (TiO2)10 within the framework of the model of a polarizable continuum and a discrete hydration shell, as well as temperature accounting using ab initio molecular dynamics, is shown.