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Persistence and eventual demise of oxygen molecules at terapascal pressures.
MedLine Citation:
PMID:  22400862     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
Computational searches for structures of solid oxygen under high pressures in the multi-TPa range are carried out using density-functional-theory methods. We find that molecular oxygen persists to about 1.9 TPa at which it transforms into a semiconducting square-spiral-like polymeric structure (I4_{1}/acd) with a band gap of ∼3.0  eV. Solid oxygen forms a metallic zigzag chainlike structure (Cmcm) at about 3.0 TPa, but the chains in each layer gradually merge as the pressure is increased and a structure of Fmmm symmetry forms at about 9.3 TPa in which each atom has four nearest neighbors. The superconducting properties of molecular oxygen do not vary much with compression, although the structure becomes more symmetric. The electronic properties of oxygen have a complex evolution with pressure, swapping between insulating, semiconducting, and metallic.
Authors:
Jian Sun; Miguel Martinez-Canales; Dennis D Klug; Chris J Pickard; Richard J Needs
Publication Detail:
Type:  Journal Article     Date:  2012-01-27
Journal Detail:
Title:  Physical review letters     Volume:  108     ISSN:  1079-7114     ISO Abbreviation:  Phys. Rev. Lett.     Publication Date:  2012 Jan 
Date Detail:
Created Date:  2012-03-09     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0401141     Medline TA:  Phys Rev Lett     Country:  United States    
Other Details:
Languages:  eng     Pagination:  045503     Citation Subset:  IM    
Affiliation:
Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
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