Mykhailenko Oleksiy, Matsui Denis, Prylutskyy Yuriy, Le Normand Francois, Eklund Peter, Scharff Peter
Department of Chemistry and Chemical Technology, National Aviation University, Prospekt Kosmonavta Komarova, 1, 03058, Kyiv, Ukraine.
J Mol Model. 2007 Jan;13(1):283-7. doi: 10.1007/s00894-006-0129-8. Epub 2006 Oct 11.
Monte Carlo simulations of the single- and double-walled carbon nanotubes (CNT) intercalated with different metals have been carried out. The interrelation between the length of a CNT, the number and type of metal atoms has also been established. This research is aimed at studying intercalated systems based on CNTs and d-metals such as Fe and Co. Factors influencing the stability of these composites have been determined theoretically by the Monte Carlo method with the Tersoff potential. The modeling of CNTs intercalated with metals by the Monte Carlo method has proved that there is a correlation between the length of a CNT and the number of endo-atoms of specific type. Thus, in the case of a metallic CNT (9,0) with length 17 bands (3.60 nm), in contrast to Co atoms, Fe atoms are extruded out of the CNT if the number of atoms in the CNT is not less than eight. Thus, this paper shows that a CNT of a certain size can be intercalated with no more than eight Fe atoms. The systems investigated are stabilized by coordination of 3d-atoms close to the CNT wall with a radius-vector of (0.18-0.20) nm. Another characteristic feature is that, within the temperature range of (400-700) K, small systems exhibit ground-state stabilization which is not characteristic of the higher ones. The behavior of Fe and Co endo-atoms between the walls of a double-walled carbon nanotube (DW CNT) is explained by a dominating van der Waals interaction between the Co atoms themselves, which is not true for the Fe atoms.
已对插层有不同金属的单壁和双壁碳纳米管（CNT）进行了蒙特卡罗模拟。还确定了碳纳米管长度、金属原子数量和类型之间的相互关系。这项研究旨在研究基于碳纳米管和铁、钴等d族金属的插层体系。通过采用Tersoff势的蒙特卡罗方法从理论上确定了影响这些复合材料稳定性的因素。用蒙特卡罗方法对金属插层碳纳米管进行建模证明，碳纳米管长度与特定类型内原子数量之间存在相关性。因此，对于长度为17个能带（3.60纳米）的金属性碳纳米管（9,0），与钴原子不同的是，如果碳纳米管中的原子数不少于8个，铁原子会从碳纳米管中挤出。因此，本文表明，一定尺寸的碳纳米管最多可插层8个铁原子。所研究的体系通过3d原子在靠近碳纳米管壁处（半径向量为（0.18 - 0.20）纳米）的配位作用得以稳定。另一个特征是，在（400 - 700）K的温度范围内，小体系表现出基态稳定，而较大体系则不具备这一特性。双壁碳纳米管（DW CNT）壁之间铁和钴内原子的行为可以通过钴原子之间占主导的范德华相互作用来解释，而铁原子并非如此。
