Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons

摘要

The implementation, optimization, and performance of various DFT-D schemes have been tested on models for polar-π interactions between arenes spaced at van der Waals distances and on a series of functionalized corannulene derivatives and complexes. For DFT-D schemes involving a semiempirical correction, optimized parameters are proposed for several basis sets. Performance of the different DFT-D strategies is compared, where functionals include some of the most recently proposed, B97D, B2PLYP, BMK, and M06-2X functionals, together with several other well-known functionals. Semiempircally corrected dispersion functionals hold some promise as useful and affordable methods for studies involving large polynuclear aromatic molecules and molecules on metal surfaces.