Many–body interactions among adsorbed atoms and molecules within carbon nanotubes and in free space
نویسنده
چکیده
Studies of three–dimensional and two–dimensional condensed phases have shown that many– body interactions contribute ∼ 10% to the equations of state of noble gases. This paper assesses the importance of three–body triple dipole interactions for quasi–one–dimensional phases of He, Ne, H2, Ar, Kr and Xe confined within interstitial channels or on the external surfaces of nanotube bundles. We find the substrate–mediated contribution to be substantial: for interstitial H2 the well depth of the effective pair potential is reduced to approximately one half of its value in free space. We carry out ab initio calculations on linear and equilateral triangular configurations of (H2)3 and find that overlap interactions do not greatly change the DDD interaction in the linear configuration when the lattice spacing is greater than about 3 Å. However, the DDD interaction alone is clearly insufficient for the triangular configurations studied.
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