期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 16, 期 40, 页码 12141-12146出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201000858
关键词
graphene; molecular modeling; organic half metals; organic electronics; radicals
资金
- NRF
- NRF, GRL
- NRF, WCU [R32-2008-000-10180-0]
- NRF, EPB [2009-0063312]
- KISTI [KCS-2008K08-0002]
Given that half-metals are promising futuristic materials for spintronics, organic materials showing half-metal character are highly desirable for spintronic devices, not only owing to their weak spin-orbit and hyperfine interactions, but also their light and flexible properties. We predict that a two-dimensional organic 2,4,6-tri-(1,3,5-tri-azinyl)methyl radical polymer has half-metallic properties as well as a spontaneous magnetic ordering at ambient temperature. The quantum transmission is studied based on the nonequilibrium Green function theory coupled with density functional theory. The half-metallic property in the triazine-based polymer depends mainly on the nature of the p-band in contrast to of conventional half metals in which the nature of the d-band is more important.
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