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Electronic structure of fluorinated and hydrogenated beryllium monoxide nanostructures
Author(s) -
Wang Yanli,
Ding Yi
Publication year - 2012
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201105523
Subject(s) - beryllium oxide , fluorine , monoxide , nanostructure , carbon monoxide , beryllium , hydrogen , materials science , metal , electronic structure , nanotechnology , chemistry , photochemistry , chemical physics , computational chemistry , inorganic chemistry , organic chemistry , catalysis
Using first‐principles calculations, we investigate the chemical functionalizations of beryllium monoxide (BeO) nanostructures by the fluorine and hydrogen atoms. We find that the hydrogenation weakens the Be–O bonds and causes the instability of semihydrogenated nanosheets, while the fluorination is energetically favorable and forms a stable semifluorinated conformation. More importantly, the semifluorinated BeO sheet exhibits an intrinsic half‐metallic behavior, which is robust with a large half‐metal gap and a high Curie temperature above room temperature. By the same strategy of fluorination, the half‐metallicity can also be achieved in the one‐dimensional BeO nanotubes and nanoribbons. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)