核量子效应对 H2O@C60 内富勒烯振动光谱和结构的影响

IF 1.4 4区物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY

JETP Letters Pub Date : 2024-08-11 DOI:10.1134/S0021364024601325

D. O. Potapov, N. D. Kondratyuk

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引用次数: 0

摘要

如果水分子位于富勒烯（H2O@C60）内部，其结构和动态特性会发生变化。在这项研究中，首次使用了包含核量子效应的原子模拟方法来描述富勒烯中水分子在 5 K 时的低温动力学和结构变化。利用路径积分分子动力学考虑了零点能和原子核的脱ocalization。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Influence of Nuclear Quantum Effects on the Vibrational Spectrum and Structure of H2O@C60 Endofullerene

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Influence of Nuclear Quantum Effects on the Vibrational Spectrum and Structure of H2O@C60 Endofullerene

The structural and dynamic properties of a water molecule undergo changes if it is located inside a fullerene (H₂O@C₆₀). In this work, the atomistic simulation method including nuclear quantum effects is used for the first time to describe the low-temperature dynamics and changes in the structure of the water molecule in the fullerene at 5 K. A machine-learning potential on density functional theory trajectories is used to calculate the interactions in this system. Zero-point energy and delocalization of nuclei are taken into account using path integral molecular dynamics.

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来源期刊

JETP Letters 物理-物理：综合

CiteScore

2.40

自引率

30.80%

发文量

164

审稿时长

3-6 weeks

期刊介绍： All topics of experimental and theoretical physics including gravitation, field theory, elementary particles and nuclei, plasma, nonlinear phenomena, condensed matter, superconductivity, superfluidity, lasers, and surfaces.