Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.
Angew Chem Int Ed Engl
; 63(1): e202313679, 2024 Jan 02.
Article
em En
| MEDLINE
| ID: mdl-37877444
ABSTRACT
Why the Groupâ
1 elements crystallize in the body-centered cubic (bcc) structure, and the iso-electronic Groupâ
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 bccâfcc phase transition for the Groupsâ
1 and 11 elements.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
Angew Chem Int Ed Engl
Ano de publicação:
2024
Tipo de documento:
Article
País de afiliação:
Nova Zelândia