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乙烷在单壁碳纳米管中的密度泛函理论研究
density functional theory adsorption ethane single walled carbon nanotube
2009/2/24
Density functional theory (DFT) is used to calculate adsorption of ethane molecules in single walled carbon nanotubes. A compari-son of DFT calculations and grand canonical ensemble Monte Carlo (GCM...