Premium
Quasimolecules in Compressed Lithium
Author(s) -
Miao Maosheng,
Hoffmann Roald,
Botana Jorge,
Naumov Ivan I.,
Hemley Russell J.
Publication year - 2017
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201608490
Subject(s) - covalent bond , wannier function , chemical bond , chemical physics , atomic orbital , electron localization function , valence (chemistry) , valence electron , lithium (medication) , electron , materials science , ionic bonding , high pressure , chemistry , condensed matter physics , crystallography , computational chemistry , ion , physics , thermodynamics , quantum mechanics , medicine , organic chemistry , endocrinology
Under high pressure, some materials form electrides, with valence electrons separated from all atoms and occupying interstitial regions. This is often accompanied by semiconducting or insulating behavior. The interstitial quasiatoms (ISQ) that characterize some high pressure electrides have been postulated to show some of the chemical features of atoms, including the potential of forming covalent bonds. It is argued that in the observed high‐pressure semiconducting Li phase (oC40, Aba2), an example of such quasimolecules is realized. The theoretical evaluation of electron density, electron localization function, Wannier orbitals, and bond indices forms the evidence for covalently bonded ISQ pairs in this material. The quasimolecule concept thus provides a simple chemical perspective on the unusual insulating behavior of such materials, complementing the physical picture previously presented where the global crystal symmetry of the system plays the major role.