【摘 要】
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We present a theoretical study on a series of novel metallacarborane sandwich nanowires,which are constructed with alternating transition metal atoms and hexagonal antiprism carborane by means of dens
【机 构】
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College of Chemistry and Chemical Engineering,Chongqing University,Chongqing 400044,China
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We present a theoretical study on a series of novel metallacarborane sandwich nanowires,which are constructed with alternating transition metal atoms and hexagonal antiprism carborane by means of density functional calculations.It is unveiled for the first time of these metallacarborane nanowires.Due to electron-acceptor characteristic of carborane,valence electrons of TM tend to transfer to carborane ligands,which leads to [Sc2(C2B10H12)2]∞,[Y2(C2B10H12)2]∞,[Ti2(C2B10H12)2]∞ spin splitting semiconductors while other [TM2(C2B10H12)2]∞(TM = V,Co,Al,Ru,Fe)nanowires are metallic.Through modifing [Sc2(C2B10H12)2]∞ nanowire with groups which can easily realized in experienments,we find that the introduction of methyl and amino on caged carbons reduce band gap effectively,which may afford us half-metal nanowires in the future.
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