Structural Diversity and Electron Confinement in LiN: Potential for 0-D, 2-D, and 3-D Electrides
In pursuit of new lithium-rich phases and potential electrides within the Li–N phase diagram, we explore theoretically the ground-state structures and electronic properties of LiN at P = 1 atm. Crystal structure exploration methods based on particle swarm optimization and evolutionary algorithms led...
| Publicado en: | Journal of the American Chemical Society Vol. 138; no. 42; pp. 14108 - 14121 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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American Chemical Society
10/26/2016
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| Materias: | |
| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=119462459&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 119462459 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 10/26/2016 vid: 138 iid: 42 pid: 997 pub: American Chemical Society artinfo: ui: 119462459 10.1021/jacs.6b09067 ppf: 14108 ppct: 13 formats: tig: atl: Structural Diversity and Electron Confinement in LiN: Potential for 0-D, 2-D, and 3-D Electrides aug: au: Yuta Tsuji Dasari, Prasad L. V. K. Elatresh, S. F. Hoffmann, Roald Ashcroft, N. W. affil: Education Center for Global Leaders in Molecular Systems for Devices, Kyushu University, Nishi-ku, Fukuoka 819-0395, Japan. Department of Chemistry, Indian Institute of Technology, Kanpur 208016, India. Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853, United States. Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, United States. su: Lithium nitrides Structural analysis (Science) Nitrogen compound synthesis Azide synthesis Electronic band structure sug: subj: Lithium nitrides Structural analysis (Science) Nitrogen compound synthesis Azide synthesis Electronic band structure ab: In pursuit of new lithium-rich phases and potential electrides within the Li–N phase diagram, we explore theoretically the ground-state structures and electronic properties of LiN at P = 1 atm. Crystal structure exploration methods based on particle swarm optimization and evolutionary algorithms led to 25 distinct structures, including 23 dynamically stable structures, all quite close to each other in energy, but not in detailed structure. Several additional phases were obtained by following the imaginary phonon modes found in low-energy structures, as well as structures constructed to simulate segregation into Li and LiN. The candidate LiN structures all contain NLi polyhedra, with n = 6–9. They may be classified into three types, depending on their structural dimensionality: NLi extended polyhedral slabs joined by an elemental Li layer (type a), similar structures, but without the Li layer (type b), and three-dimensionally interconnected NLi polyhedra without any layering (type c). We investigate the electride nature of these structures using the electron localization function and partial charge density around the Fermi level. All of the structures can be characterized as electrides, but they differ in electronic dimensionality. Type-a and type-b structures may be classified as two-dimensional (2-D) electrides, while type-c structures emerge quite varied, as 0-D, 2-D, or 3-D. The calculated structural variety (as well as detailed models for amorphous and liquid LiN) points to potential amorphous character and likely ionic conductivity in the material. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2016 holdings: @attributes: islocal: N |
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