Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.
Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.
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来自实验和从头理论的过渡金属羰基化合物的各向异性热运动。
DOI：
10.1039/c6dt02487d
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发表时间：
2016
影响因子：
4
通讯作者：
U. Englert
中科院分区：
文献类型：
--
作者：
Volker L. Deringer;Ai Wang;Janine George;R. Dronskowski;U. Englert
用各向异性位移参数（ADPs）量化了晶体中原子的热运动。本研究表明，色散校正周期密度泛函理论可用于计算过渡金属羰基的精确adp，作为晶体有机金属和配位化合物的模型体系。
The thermal motion of atoms in crystals is quantified by anisotropic displacement parameters (ADPs). Here we show that dispersion-corrected periodic density-functional theory can be used to compute accurate ADPs for transition metal carbonyls, which serve as model systems for crystalline organometallic and coordination compounds.