Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Dalton transactions
دوره 45 35 شماره
صفحات -
تاریخ انتشار 2016