ZHANG Xianren, WANG Wenchuan. ADSORPTION OF METHANE ON SINGLE WALL CARBON NANOTUBES BY DENSITY FUNCTIONAL THEORY[J]. CIESC Journal, 2001, (3).DOI:
甲烷在单壁碳纳米管中的吸附的密度泛函研究
摘要
Abstract
The density functional theory(DFT)is used for the description of adsorption of methane on single walled carbon nanotubes(SWNT). Methane molecule is modeled by the Lennard-Jones potential
while the interaction between wall- fluid molecules is represented by the potential function proposed by Tjatjopoulos et al. To verify the DFT method
a comparison of the local density profiles and adsorption isotherms from the DFT and computer simulation for the tube diameter of 4.077 nm at 300 K is presented. Furthermore
adsorption isotherms for the SWNT of diameter 1.632
2.04
3.805 and 4.077 nm at 148 K are given in this short communication as a preliminary report.