A comparative study of nitrogen physisorption on different C70 crystal structures using an ab initio based potential.

Gaurav Arora; Jeffery B Klauda; Stanley I Sandler

doi:10.1021/jp050590t

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A comparative study of nitrogen physisorption on different C70 crystal structures using an ab initio based potential.

Gaurav Arora·Jeffery B Klauda·Stanley I Sandler

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Abstract

Quantum mechanical calculations are performed using the recently developed hybrid method for interaction energies to determine atom site Lennard-Jones potential parameters for the interactions of molecular nitrogen with C(70) molecules. This ab initio based potential is used in grand canonical Monte Carlo simulations to predict surface adsorption properties of N(2) on five known C(70) structures: rhombohedral, fcc, ideal hcp, deformed hcp, and monoclinic crystals. Because of the presence of five-membered carbon rings and the surface curvature of C(70) molecule, the Lennard-Jones potential parameters for nitrogen-carbon interactions obtained from ab initio based calculations are found to be different from that with planar graphite. The simulation results obtained from these two sets of force fields are compared and shown to differ, particularly at low coverage, where the nitrogen-carbon interactions are more important than the nitrogen-nitrogen interactions. The surface area, monolayer capacity, and isosteric heat of adsorption are calculated for various C(70) crystals and found to change appreciably as a result of the shear-induced phase transformation from hcp to rhombohedral lattice.

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Crystallography, X-Ray Molecular Structure Nitrogen Comparative Study Journal Article Research Support, U.S. Gov't, Non-P.H.S.

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Gaurav Arora, Jeffery B Klauda, Stanley I Sandler. 2005-09-15. A comparative study of nitrogen physisorption on different C70 crystal structures using an ab initio based potential.. https://doi.org/10.1021/jp050590t

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