Theoretical Study of the Adsorption Energy of Some Linear Saturated Hydrocarbons on SWCNT: DFT Calculations

摘要

Adsorption of a single molecule of saturated linear hydrocarbons, C_nH2n+2 where n=l, 2, 3 and 4 in the gas phase on the surface of a tube of Al-doped (5,0) single-walled carbon nanotubes (Al-CNT) was investigated using Density Function Theory (DFT) at the B3LYP/6-31G(d) level. The results showed that adsorption of Al-CNT is independent of special orientation and all guest molecules prefer to be adsorbed into the surface of Al-CNT rather than into the CNT tube. Upon adsorption of the guest molecules, the charge energy gap of Al-CNT was considerably reduced, resulting in improved electrical conductivity. Chemical reactivity was investigated in terms of chemical hardness, softness and absolute electronegativity.