Abstract
First-principles structural optimizations are carried out for 1/1 cubic approximant Cd6Ca. Newly proposed structure by Gómez and Lidin is used as the starting structure for the structural optimizations. The optimized structure is more stable than the non-optimized one by several eV. Two structures, which are almost degenerate before the structural optimizations, are split by about 100 meV per unit cell after the structural optimizations. Clusters are deformed to relax interatomic distances and most of the neighbouring Cd–Cd distances close to that of hcp-Cd. Relaxed structures of clusters depend on the structure of the innermost shells of adjacent clusters.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.