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dc.contributor.author조준형-
dc.date.accessioned2017-11-27T04:45:03Z-
dc.date.available2017-11-27T04:45:03Z-
dc.date.issued2016-02-
dc.identifier.citationSCIENTIFIC REPORTS, v. 6, Article number 21879, Page. 21879-21879en_US
dc.identifier.issn2045-2322-
dc.identifier.urihttps://www.nature.com/articles/srep21879-
dc.identifier.urihttp://hdl.handle.net/20.500.11754/31867-
dc.description.abstractDesign and synthesis of three-dimensional metallic carbons are currently one of the hot issues in contemporary condensed matter physics because of their fascinating properties. Here, based on first-principles calculations, we discover a novel stable metallic carbon allotrope (termed H-18 carbon) in P6/mmm (D-6h(1)) symmetry with a mixed sp(2)-sp(3) hybridized bonding network. The dynamical stability of H-18 carbon is verified by phonon mode analysis and molecular dynamics simulations, and its mechanical stability is analyzed by elastic constants, bulk modulus, and shear modulus. By simulating the x-ray diffraction patterns, we propose that H-18 carbon would be one of the unidentified carbon phases observed in recent detonation experiments. The analysis of the band structure and density of states reveal that this new carbon phase has a metallic feature mainly due to the C atoms with sp(2) hybridization. This novel 3D metallic carbon phase is anticipated to be useful for practical applications such as electronic and mechanical devices.en_US
dc.description.sponsorshipThis work is supported by the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20114101110001), the NSFC of China (Grant No. 11504332 and 11274280), the China Postdoctoral Science Foundation (2015M580633) and the National Basic Research Program of China (No. 2012CB921300); Jian-Tao Wang acknowledges support from the NSFC of China (Grant No. 11274356) and the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB07000000). Jun-Hyung Cho acknowledges support from National Research Foundation of Korea (Grant No. 2015R1A2A2A01003248).en_US
dc.language.isoenen_US
dc.publisherNATURE PUBLISHING GROUPen_US
dc.subjectTOTAL-ENERGY CALCULATIONSen_US
dc.subjectAUGMENTED-WAVE METHODen_US
dc.subjectULTRASOFT PSEUDOPOTENTIALSen_US
dc.subjectHELICAL CHAINSen_US
dc.subjectBASIS-SETen_US
dc.subjectALLOTROPESen_US
dc.subjectDIAMONDen_US
dc.subjectSTABILITIESen_US
dc.subjectNANOTUBESen_US
dc.subjectDESIGNen_US
dc.titleH-18 Carbon: A New Metallic Phase with sp(2)-sp(3) Hybridized Bonding Networken_US
dc.typeArticleen_US
dc.relation.volume6-
dc.identifier.doi10.1038/srep21879-
dc.relation.page21879-21879-
dc.relation.journalSCIENTIFIC REPORTS-
dc.contributor.googleauthorZhao, Chun-Xiang-
dc.contributor.googleauthorNiu, Chun-Yao-
dc.contributor.googleauthorQin, Zhi-Jie-
dc.contributor.googleauthorRen, Xiao Yan-
dc.contributor.googleauthorWang, Jian-Tao-
dc.contributor.googleauthorCho, Jun-Hyung-
dc.contributor.googleauthorJia, Yu-
dc.relation.code2016012537-
dc.sector.campusS-
dc.sector.daehakCOLLEGE OF NATURAL SCIENCES[S]-
dc.sector.departmentDEPARTMENT OF PHYSICS-
dc.identifier.pidchojh-
dc.identifier.researcherIDR-7256-2016-
dc.identifier.orcidhttp://orcid.org/0000-0002-1785-1835-


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