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Novel lithium-nitrogen compounds at ambient and high pressures

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li(13)N, Li(5)N, Li(3)N(2), LiN(2), and LiN(5)). Structures of these compounds contain isolated N atoms, N(2) dimers, polyacetylene-like N chains and N(5) rings, res...

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Detalles Bibliográficos
Autores principales: Shen, Yanqing, Oganov, Artem R., Qian, Guangri, Zhang, Jin, Dong, Huafeng, Zhu, Qiang, Zhou, Zhongxiang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4570992/
https://www.ncbi.nlm.nih.gov/pubmed/26374272
http://dx.doi.org/10.1038/srep14204
Descripción
Sumario:Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li(13)N, Li(5)N, Li(3)N(2), LiN(2), and LiN(5)). Structures of these compounds contain isolated N atoms, N(2) dimers, polyacetylene-like N chains and N(5) rings, respectively. The structure of Li(13)N consists of Li atoms and Li(12)N icosahedra (with N atom in the center of the Li(12) icosahedron) – such icosahedra are not described by Wade-Jemmis electron counting rules and are unique. Electronic structure of Li-N compounds is found to dramatically depend on composition and pressure, making this system ideal for studying metal-insulator transitions. For example, the sequence of lowest-enthalpy structures of LiN(3) shows peculiar electronic structure changes with increasing pressure: metal-insulator-metal-insulator. This work also resolves the previous controversies of theory and experiment on Li(2)N(2).