Fernandez-Lima Francisco A, Henkes Aline Verônica, da Silveira Enio F, Nascimento Marco Antonio Chaer
Chemistry Department, Texas A&M University, College Station, Texas 77843, United States.
Chemistry Institute, Universidade Federal do Rio de Janeiro, Rio de Janeiro, Brazil.
J Phys Chem C Nanomater Interfaces. 2012 Mar 1;116(8). doi: 10.1021/jp208090j.
Accurate density functional theory (DFT) and coupled-cluster (CCSD) calculations on a series of (LiF) neutral clusters suggest that nanotube structures with hexagonal and octagonal transversal cross sections show stability equal to or greater than that of the typical cubic form of large LiF crystals. The nanotube stability was further corroborated by quantum dynamic calculations at room temperature. The fact that stable nanotube structures were also found for other alkali halides (e.g., NaCl and KBr) suggests that this geometry may be widely implemented in material sciences.
对一系列(LiF)中性团簇进行的精确密度泛函理论(DFT)和耦合簇(CCSD)计算表明，具有六边形和八边形横向横截面的纳米管结构显示出与大型LiF晶体典型立方形式相当或更高的稳定性。室温下的量子动力学计算进一步证实了纳米管的稳定性。在其他碱金属卤化物(如NaCl和KBr)中也发现了稳定的纳米管结构，这一事实表明这种几何结构可能在材料科学中得到广泛应用。
