Boron nitride nanotubes functionalized by a series of carbenes
We systematically studied the structural, energetic and electronic properties of zigzag boron nitride nanotubes (BNNTs) functionalized by a class of substituted carbenes (CR2) where R=H, F, Cl, CH3, CN and NO2 on different absorption sites using density functional theory. For R=H, F and Cl, the open structure is preferred with a BNNT sidewall bond cleavage, while for R=CH3 and CN, a competition between the open and closed cyclopropane-like threemembered ring (3MR) structure occurs. Interestingly, for R=NO2 we find a novel double five-membered ring (5MR) structure with high reaction stability. This new structure cannot be found in BNNTs alternative carbon nanotubes (CNTs). In addition, the electronic properties of BNNTs functionalized with carbenes are hardly changed for R=H, F, Cl, CH3 and CN, but are significantly affected when R=NO2 due to the heterocyclic double 5MR structure.
Fenglei Cao Wei Ren Xianyan Xu Yue-meng Ji Cunyuan Zhao
MOE Laboratory of Bioinorganic and Synthetic Chemistry, School of Chemistry and Chemical Engineering Physics Department, Hong Kong University of Science and Technology, Clear Water Bay Hong Kong
国际会议
武汉
英文
16-22
2010-09-01（万方平台首次上网日期，不代表论文的发表时间）