عنوان
Canonical Monte Carlo Simulation Study of Noble Gas Adsorption onto the SiNT
نویسنده (گان)
Tabandeh,Zahra
چکیده مقاله
The adsorption of noble gases such as He and Ar onto the single walled (6,6) silicon nanotubes (SiNT) were investigated using Monte Carlo simulations. The purpose of this investigation is to compare the results of gas adsorption onto SiNT by Monte Carlo simulation at 273 K using the Lennard-Jones parameters derived from references [1, 2] and the parameters obtained from quantum mechanical calculations. The LJ parameters were obtained from MPW1PW91/3-21G level of theory. To gain parameters of LJ potential such as ε and σ, the obtained potential energy curves for adsorption of Ar and He on SiNT was corrected and fitted with the 12-6 LJ potential. Based on obtained data, it can be seen that there is a good agreement between obtained results from calculated LJ parameters and literature’s LJ parameters. Furthermore, the adsorption isotherm of pure and an equimolar binary mixture indicated a Langmuir shape

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