Document Detail

Lithium Amide (LiNH(2)) Under Pressure.
MedLine Citation:
PMID:  22978817     Owner:  NLM     Status:  Publisher    
Static high pressure lithium amide (LiNH2) crystal structures were predicted using evolutionary structure search methodologies and intuitive approaches. In the process, we explored the relationship of the structure and properties of solid LiNH2 to its molecular monomer and dimer, as well as its valence-isoelectronic crystalline phases of methane, water, and ammonia under pressure. A NaNH2 (Fddd) structure type is found to be competitive for the ground state of LiNH2 above 6 GPa with the P = 1 atm I-4 phase. Three novel phases emerge at 11 (P-421m), 13 (P42/ncm) and 46 GPa (P212121), still containing molecular amide anions, which begin to form N-H•••N hydrogen bonds. The P212121 phase remains stable over a wide pressure range. This phase and another Pmc21 structure found at 280 GPa have infinite •••(H)N•••H•••N(H)•••H polymeric zigzag chains comprising symmetric N•••H•••N hydrogen bonds with one NH bond kept out of the chain, a general feature found in many of our high pressure (>280 GPa) LiNH2 structures, with analogies in high pressure H2O ices. All the predicted low enthalpy LiNH2 phases are calculated to be thermodynamically stable with respect to their elements and resist metallization with increasing pressure up to several TPa. The possibility of Li sublattice melting in the intermediate pressure range structures is raised.
Prasad L V K Dasari; N W Ashcroft; Roald Hoffmann
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Publication Detail:
Type:  JOURNAL ARTICLE     Date:  2012-9-14
Journal Detail:
Title:  The journal of physical chemistry. A     Volume:  -     ISSN:  1520-5215     ISO Abbreviation:  J Phys Chem A     Publication Date:  2012 Sep 
Date Detail:
Created Date:  2012-9-17     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9890903     Medline TA:  J Phys Chem A     Country:  -    
Other Details:
Languages:  ENG     Pagination:  -     Citation Subset:  -    
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