Hales John, Barnard Amanda S
Division of Biosciences, University College London, Gower Street, London, WC1E 6BT, UK.
J Phys Condens Matter. 2009 Apr 8;21(14):144203. doi: 10.1088/0953-8984/21/14/144203. Epub 2009 Mar 18.
In order to tune the electronic properties of carbon-based nanotubes, attention is now turning to new avenues based on chemical manipulation. The introduction of nitrogen at either doping or alloying concentrations has been shown to give rise to new tubular structures and desirable electronic properties, but a detailed understanding of the strain and thermodynamic properties is still lacking. In this paper a systematic computational study of the structure and thermodynamics of small C(x)N nanotubes is presented (x = 1, 2, 3, 5, and 7). The aim of this work is to investigate which stoichiometries and atomic distributions are likely to be stable under ambient and operating conditions, thereby offering viable candidates for future synthesis efforts. In addition to this, the electronic properties of stable structures are briefly examined, to establish whether small carbon nitride nanotubes may be tailored for emerging technological applications.
为了调控碳基纳米管的电子特性，目前人们的注意力正转向基于化学操控的新途径。已表明在掺杂或合金化浓度下引入氮会产生新的管状结构和理想的电子特性，但对其应变和热力学特性仍缺乏详细了解。本文对小型C(x)N纳米管（x = 1、2、3、5和7）的结构和热力学进行了系统的计算研究。这项工作的目的是研究哪些化学计量比和原子分布在环境和操作条件下可能是稳定的，从而为未来的合成工作提供可行的候选材料。除此之外，还简要研究了稳定结构的电子特性，以确定小型氮化碳纳米管是否可针对新兴技术应用进行定制。
