Affiliation:
1. Centre for Theoretical Chemistry and Physics The New Zealand Institute for Advanced Study (NZIAS) Massey University Albany Private Bag 102904 Auckland 0745 New Zealand
2. Institute of Hydrogen Technology Helmholtz-Zentrum Hereon Max-Planck-Str. 1 21502 Geesthacht Germany
Abstract
AbstractWhy the Group 1 elements crystallize in the body‐centered cubic (bcc) structure, and the iso‐electronic Group 11 elements in the face‐centered cubic (fcc) structure, remains a mystery. Here we show that a delicate interplay between many‐body effects, vibrational contributions and dispersion interactions obtained from relativistic density functional theory offers an answer to this long‐standing controversy. It also sheds light on the Periodic Table of Crystal Structures. A smooth diffusionless transition through cuboidal lattices gives a detailed insight into the bcc→fcc phase transition for the Groups 1 and 11 elements.
Funder
Alexander von Humboldt-Stiftung
Subject
General Chemistry,Catalysis