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首页> 外文期刊>The Journal of Chemical Physics >Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La~(3+)
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Density functional theory based molecular dynamics study of hydration and electronic properties of aqueous La~(3+)

机译：基于密度泛函理论的La〜（3+）水溶液水化和电子性质的分子动力学研究

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摘要

Structural and electronic properties of La~(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La~(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La~(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.
机译：通过基于密度泛函理论（DFT）的Car-Parrinello分子动力学（CPMD）模拟，评估了La〜（3+）浸入大量水中的结构和电子性能。可以在Car-Parrinello模拟的框架内获得正确的结构特性，即La（III）-水距离和La（III）配位数，同时提供La伪势和动力学条件（虚拟质量和时间步长）精心设置。 DFT-MD显式地处理电子密度，并在此处显示，当研究经典MD的镧系元素（III）等高电荷阳离子时，包括极化的必要性提供了理论依据。发现La〜（3+）强烈极化位于第一个壳中的水分子，产生比大体积水分子大0.5 D的偶极矩。最后，通过分析Kohn-Sham轨道，我们发现La〜（3+）空的4f轨道非常紧凑，并且在很大程度上与导水带不耦合，而5d的空轨道表现出与水的未占据状态混合。

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