Study of Intermolecular Interaction between Small Molecules and Carbon Nanobelt: Electrostatic, Exchange, Dispersive and Inductive Forces.

The conjugated structure of carbon is used in chemical sensing and small molecule catalysis because of its high charge transfer ability, and the interaction between carbon materials and small molecules is the main factor determining the performance of sensing and catalytic reactions. In this work, Reduced Density Gradient (RDG) and Symmetry-Adapted Perturbation Theory (SAPT) energy decomposition methods were used in combination to investigate the heterogeneity of catalytic substrates commonly used in energy chemistry with [6, 6] the carbon nanobelt ([6, 6] CNB, the interaction properties and mechanisms inside and outside the system). The results show that most of the attractive forces between dimers are provided by dispersive interactions, but electrostatic interactions cannot be ignored either. The total energy of the internal adsorption of [6, 6] CNB was significantly smaller than that of external adsorption, which led to the small molecules being more inclined to adsorb in the inner region of [6, 6] CNB. The dispersive interactions of small molecules adsorbed on [6, 6] CNB were also found to be very high. Furthermore, the dispersive interactions of the same small molecules adsorbed inside [6, 6] CNB were significantly stronger than those adsorbed outside. In [6, 6] CNB dimers, dispersion played a major role in the mutual attraction of molecules, accounting for 70% of the total attraction. [ABSTRACT FROM AUTHOR]