Theoretical studies on the deformation dynamics and electronic properties of nanostructured materials

利用基于密度泛函理论（DFT）的第一性原理计算方法，阐明了碳纳米管（CNTs）的径向形变特征及其相关的电子结构变化，发现其具有普适性.我们还对吸附在各种金属表面上的金属CNT和石墨烯的转移掺杂进行了系统的分析，并使用新开发的唯象模型对这些DFT结果进行了物理解释。研究结果为纳米碳材料的应用提供了理论依据。

Using the first-principles calculations based on the density functional theory (DFT), we have clarified the radial deformation characteristics of carbon nanotubes (CNTs) and the related electronic structure modifications, which are found to show universal features. We have also made systematic analyses for the transfer doping of a metallic CNT and graphene adsorbed on various metal surfaces and provided a physical interpretation of these DFT results using a newly developed phenomenological model. The present results are expected to provide a useful guideline in the future technological applications of the nanostructured carbon materials.