title: 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.
authors: Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany. drons@HAL9000.ac.rwth-aachen.de ullrich.englert@ac.rwth-aachen.de.
authors: Volker L
authors: VL
authors: Deringer
authors: Ai
authors: A
authors: Wang
authors: Janine
authors: J
authors: George
authors: Richard
authors: R
authors: Dronskowski
authors: Ulli
authors: U
authors: Englert