Structural and electronic properties of copper nanowire encapsulated into BeO nanotube: First-principles study

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• 作者：Liang-Cai Ma^a ; ^b ; Jian-Min Zhang^a ; ^{jianm_zhang@yahoo.com} ; Ke-Wei Xu^c
• 关键词：Copper nanowire ; BeO nanotube ; Electronic structure ; First-principles calculation
• 刊名：Physica B
• 出版年：2012
• 出版时间：15 February 2012
• 年：2012
• 卷：407
• 期：4
• 页码：784-789
• 全文大小：1114 K

文摘

We present a systematic study on the structural and electronic properties of close-packed Cu nanowires encapsulated in a series of zigzag (n,0) BeONTs using first-principles calculations. The initial shapes (cylindrical CuNWs and BeONTs) are preserved without any visible changes for the Cu_m@(n,0) (m=6 or 8, 8?em>n?4) combined systems. The most stable combined systems are Cu₆@(10,0) and Cu₈@(11,0) with an optimal tube-wire distance of about 2.8 ? and a simple superposition of the band structures of their components near the Fermi level. A quantum conductance of 3G₀ is obtained for both Cu₆ and Cu₈ nanowires in either free-standing state or filled into BeONTs. The electron transport will occur only through the inner CuNW and the inert outer BeONT serves well as insulating cable sheath. So the Cu₆@(10,0) and Cu₈@(11,0) combined systems is top-priority in the ULSI circuits and MEMS devices that demand steady transport of electrons.