We studied single-walled carbon nanotube (SWNT) surrounded by cholesterol molecules using ab initio molecular dynamics simulations. Our DFT calculations were performed within the LDA (with and without spin polarization) and the GGA using the code Siesta. The equilibrium position and adsorption energy are obtained for several nanotubes with different chirality and twist angle.

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1. Dynamical properties of C₆₀(H₂O)₅₀ mixture cluster - molecular dynamics simulation