期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 56, 期 4, 页码 972-975出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201608490
关键词
density functional calculations; high pressure electrides; interstitial quasi-atoms; maximally localized Wannier functions; semiconducting lithium
资金
- NSF [TG-DMR130005]
- EFree, an Energy Frontier Research Center - U.S. Department of Energy DOE), Office of Science, Office of Basic Energy Sciences [DE-SC0001057]
- DOE/National Nuclear Security Administration [DE-NA-0002006]
- DOE [DE-AC52-07NA27344]
- CDAC
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.
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