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

IF 0.48 Q4 Physics and Astronomy

Bulletin of the Russian Academy of Sciences: Physics Pub Date : 2025-05-05 DOI:10.1134/S1062873824710274

G. P. Mikhailov

引用次数: 0

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.

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水环境对亚纳米二氧化钛团簇边界轨道能量影响的建模

在“分子中原子的量子理论”的框架内，亚纳米大小的团簇（TiO2）10与水分子的键合的离子性质以及对Ti…O型接触的结合能的主要贡献已经确定。在极化连续体和离散水化壳模型的框架内，展示了水对边界轨道能量和能隙（TiO2）10的影响，以及使用从头算分子动力学的温度计算。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Bulletin of the Russian Academy of Sciences: Physics Physics and Astronomy-Physics and Astronomy (all)

CiteScore

0.90

自引率

0.00%

发文量

251

期刊介绍： Bulletin of the Russian Academy of Sciences: Physics is an international peer reviewed journal published with the participation of the Russian Academy of Sciences. It presents full-text articles (regular, letters to the editor, reviews) with the most recent results in miscellaneous fields of physics and astronomy: nuclear physics, cosmic rays, condensed matter physics, plasma physics, optics and photonics, nanotechnologies, solar and astrophysics, physical applications in material sciences, life sciences, etc. Bulletin of the Russian Academy of Sciences: Physics focuses on the most relevant multidisciplinary topics in natural sciences, both fundamental and applied. Manuscripts can be submitted in Russian and English languages and are subject to peer review. Accepted articles are usually combined in thematic issues on certain topics according to the journal editorial policy. Authors featured in the journal represent renowned scientific laboratories and institutes from different countries, including large international collaborations. There are globally recognized researchers among the authors: Nobel laureates and recipients of other awards, and members of national academies of sciences and international scientific societies.