Computational Design of BN Nanotube-Based Nanomaterials

摘要：

One-dimensional nanostructured materials, such as nanotubes and nanocables, exhibit unusual mechanical, optical, electrical and magnetic properties, and promise to be an exciting field for basic and applied research. Here we present our recent progress on computational design of such nanomaterials, investigated by density functional theory (DFT) with VASP/CASTEP and Dmol3 code.(1) Fluorinated BN Nanotubes (BNNTs): The highly exothermic reaction energies of F2 with pristine BN nanotubes to form fluorinated BN nanotubes persist up to 50％ coverage. Fluorination transforms BNNTs into/Hype semiconductors at very low F coverages, and high F coverages convert BNNTs into metallic forms.1(2) Cu@BNNT Nanocables: Assemblies with insulating BN nanotubes sheaths and conducting Cu nanowire cores were designed as ideal nanocables. The electronic band structures of the BN/Cu hybrid systems are superposition of those of the separate components, the BN nanotubes, and the Cu nanowires.2

作者: 周震 赵纪军

作者单位: 南开大学新能源材料化学研究所，科学计算研究所，天津300071 大连理工大学高科技研究所，大连116023

会议类型: 国际会议

会议名称: The 3rd International Conference of Molecular Simulations and Applied Informatics Technologies(第三届国际分子模拟与信息技术应用学术会议)

会议地点: 杭州

会议语种:英文

页码: 754-765

在线出版日期: 2007-04-01（万方平台首次上网日期，不代表论文的发表时间）