Transition-Metal Strings Templated on Boron-Doped Carbon Nanotubes: A DFT Investigation

被引：14

作者：

An, Wei ^{[1
]}

Turner, C. Heath ^{[1
]}

机构：

[1] Univ Alabama, Dept Biol & Chem Engn, Tuscaloosa, AL 35487 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2009年 / 113卷 / 34期

关键词：

TOTAL-ENERGY CALCULATIONS; ULTRASOFT PSEUDOPOTENTIALS; MAGNETIC-ANISOTROPY; ELECTRIC-FIELD; SINGLE; CIRCUITS; CLUSTERS; ATOMS; ENERGETICS; EMISSION;

D O I：

10.1021/jp9052715

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The binding nature, magnetic, and electronic properties of transition-metal (TM) monatomic chains anchored on boron-doped single-walled carbon nanotubes (B-SWCNTs) are studied using density-functional theory. The TM systems Studied here include Au, Pt, Ru, Pd, Ag, Co, Ni, Cu, W, and Ti, which are well-known for their technical importance. In conjunction, prototype semiconducting SWCNT(8,0) and metallic SWCNT(6,6) were chosen to model the general features of B-doped SWCNTs. It is found that the TM-strings exhibit well-defined covalent bonds with the boron-doped SWCNTs, in contrast to the pristine SWCNTs. The TM-string/B-SWCNT composites exhibit high stability and unexpected electronic properties, which are relevant to applications in nanoelectronics, spintronics, nanocatalysis, and sensor devices.

引用

页码：15346 / 15354

页数：9

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