期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 40, 页码 20838-20846出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp405905k
关键词
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资金
- National Science Foundation [CHE-0910623, DMR-0907425, ECS-0335765]
- Efree (an Energy Frontier Research Center)
- Department of Energy [DESC0001057]
- National Center for Supercomputer Applications [TG-DMR060055N]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [910623] Funding Source: National Science Foundation
In pursuit of new stable nitrogen-rich phases and of a possible insulator-metal transition, the ground-state electronic structure of lithium azide, LiN3, is investigated from 1 atm to 300 GPa (similar to 2-fold compression) using evolutionary crystal structure exploration methods coupled with density functional theoretical calculations. Two new LiN3 phases, containing slightly reduced and well-separated N-2 units, are found to be enthalpically competitive with the known lithium azide crystal structure at 1 atm. At pressures above 36 GPa nitrogen-rich assemblies begin to evolve. These incorporate NN bond formation beyond that in N-2 or N-3(-). N-6 rings and infinite one-dimensional linear nitrogen chains (structural analogues to polyacetylene) appear. Above 200 GPa quasi-one- and two-dimensional extended puckered hexagonal and decagonal nitrogen layers emerge. The high-pressure phase featuring linear chains may be quenchable to P = 1 atm. With increasing pressure the progression in electrical conductivity is from insulator to metal.
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