Li Yafei, Zhou Zhen, Chen Yongsheng, Chen Zhongfang
Institute of New Energy Material Chemistry, Institute of Scientific Computing, Nankai University, Tianjin 300071, People's Republic of China.
J Chem Phys. 2009 May 28;130(20):204706. doi: 10.1063/1.3140099.
First-principles computations have been preformed to investigate the stability of one-dimensional (1D) crystalline nanowires, faceted nanotubes, and conventional single-walled nanotubes (SWNTs) with various sizes, as well as the two-dimensional infinitely single layers for several wurtzite materials. Regardless of the diameters, the SWNTs are more stable than sp(3)-dominated faceted nanotubes and nanowires for BN and C, while for AlN, GaN, ZnO, ZnS, and Si, the faceted nanotubes and nanowires are always more preferred energetically than SWNTs. However, the stability of SiC SWNTs relative to other 1D nanostructures is diameter-dependent: the SiC SWNTs are more stable than thinner faceted nanotubes and nanowires, but less stable than thick ones. This indicates that SiC SWNTs and faceted nanotubes/nanowires preserving wurtzite configuration can coexist in nanoscale. The different stabilities for various nanostructures are attributed to the competition between sp(2) and sp(3) hybridization of the atoms in wurtzite materials associated with the difference in the atomic radius and electronegativity of the elements involved.
已进行第一性原理计算,以研究一维(1D)晶体纳米线、多面纳米管和不同尺寸的传统单壁纳米管(SWNTs)的稳定性,以及几种纤锌矿材料的二维无限单层的稳定性。对于氮化硼(BN)和碳(C),无论直径如何,单壁纳米管都比以sp(3)为主的多面纳米管和纳米线更稳定,而对于氮化铝(AlN)、氮化镓(GaN)、氧化锌(ZnO)、硫化锌(ZnS)和硅(Si),多面纳米管和纳米线在能量上总是比单壁纳米管更受青睐。然而,碳化硅(SiC)单壁纳米管相对于其他一维纳米结构的稳定性取决于直径:碳化硅单壁纳米管比更细的多面纳米管和纳米线更稳定,但比粗的更不稳定。这表明,保持纤锌矿构型的碳化硅单壁纳米管和多面纳米管/纳米线可以在纳米尺度上共存。各种纳米结构的不同稳定性归因于纤锌矿材料中原子的sp(2)和sp(3)杂化之间的竞争,这与所涉及元素的原子半径和电负性差异有关。