Department of Applied Physics, Aalto University, School of Science and Technology, P.O. Box 11100, FI-00076 AALTO, Finland.
J Comput Chem. 2012 Mar 5;33(6):652-8. doi: 10.1002/jcc.22884. Epub 2012 Jan 7.
Lennard-Jones (LJ) parameters are derived for classical nonpolarizable force fields for carbon nanotubes (CNTs) and for CNT-water interaction from van der Waals (vdW) enhanced density functional calculations. The new LJ parameters for carbon-carbon interactions are of the same order as those previously used in the literature but differ significantly for CNT-water interactions. This may partially originate from the fact that in addition to pure vdW interactions the polarization and other quantum mechanics effects are embedded into the LJ-potential.
伦纳德-琼斯（LJ）参数是从范德华（vdW）增强密度泛函计算中为碳纳米管（CNTs）和 CNT-水相互作用的经典非极化力场推导出来的。新的碳-碳相互作用的 LJ 参数与文献中以前使用的参数处于同一数量级，但与 CNT-水相互作用的参数有很大的不同。这可能部分源于这样一个事实，即除了纯粹的范德华相互作用之外，极化和其他量子力学效应也被嵌入到 LJ 势中。
