Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.

Abstract

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.

DOI: 10.1039/c6dt02487d

Cite this paper

@article{Deringer2016AnisotropicTM, title={Anisotropic thermal motion in transition-metal carbonyls from experiments and ab initio theory.}, author={Volker L Deringer and Ai Wang and Janine George and Richard Dronskowski and Ulli Englert}, journal={Dalton transactions}, year={2016}, volume={45 35}, pages={13680-5} }