First-principles study of transition metal linear monoatomic chains adsorption on boron nitride nanotube |
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Authors: | You Xie Jian-Min Zhang Yi-Ping Huo |
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Institution: | a College of Physics and Information Technology, Shaanxi Normal University, Xian 710062, Shaanxi, PR China b College of Science, Xi''an University of Science and Technology, Xian 710054, Shaanxi, PR China |
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Abstract: | Structural, electronic and magnetic properties of six 3d transition metals (TM=V, Cr, Mn, Fe, Co and Ni) linear monoatomic chains adsorbed on the (5,5) boron nitride nanotube (BNNT) at five different sites have been investigated by first-principle calculations. The results indicate all TM chains can be spontaneously adsorbed on the outer surface of the BNNT. The stable adsorption sites are different for different TM chains. All TM chains can be adsorbed on the N site, while the adsorption on the Z site is unstable. The dispersion character occurs in energy band curves of stable TM/BNNT systems and bring about the band gap disappearance in comparison with that of pure (5,5) BNNT. Interestingly, the TM/BNNT systems with nearly half-filled 3d metals V and Cr at H and N sites, as well as Mn at A site show a half-metal character and are usable in spintronics devices. The different electronic properties of BNNT can also be achieved through decorations of the same TM chain on different sites. The TM chain adsorbed BNNT systems exhibit high stability, promising electronic properties and high magnetic moments, which may be useful for a wide variety of next-generation nanoelectronic device components. |
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Keywords: | Transition metal Boron nitride nanotube Electronic structure Magnetic property First-principles |
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