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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >How Important are Temperature Effects for Cluster Polarizabilities?
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How Important are Temperature Effects for Cluster Polarizabilities?

机译：温度对簇极化率的影响有多重要？

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摘要

State-of-the-art first-principle all-electron density functional theory calculations on small sodium clusters are performed to study the temperature dependency of their polarizabilities. For this purpose Born—Oppenheimer molecular dynamics simulations with more than 100 000 time steps (>200 ps) are recorded employing gradient corrected functionals in combination with a double-ζ valence polarization basis set. For each cluster 18 trajectories between 50 and 900 K are collected. The cluster polarizabilities are then calculated along these trajectories employing a triple-ζ valence polarization basis set augmented with field-induced polarization functions. The analysis of these calculations shows that the temperature dependency of the sodium cluster polarizabilities varies strongly with cluster size. For several clusters characteristic changes in the polarizability per atom as a function of temperature are observed. It is shown that the inclusion of finite temperature effects resolves the long-standing mismatch between calculated and measured sodium cluster polarizabilities.
机译：对小型钠团簇进行了最先进的第一性原理全电子密度泛函理论计算，以研究其极化率的温度依赖性。为此，采用梯度校正的功能结合双ζ价极化基础集，记录了超过100000个时间步长（> 200 ps）的Born-Oppenheimer分子动力学模拟。对于每个群集，收集了50到900 K之间的18条轨迹。然后，使用增强了场感应极化函数的三重ζ价极化基集，沿着这些轨迹计算团簇极化率。对这些计算的分析表明，钠团簇极化率的温度依赖性随团簇大小而变化很大。对于几个簇，观察到每个原子的极化率随温度变化的特征变化。结果表明，包含有限的温度效应可以解决钠簇极化率与计算值和测量值之间长期存在的不匹配问题。

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