Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

López-Carballeira, Diego and Polcar, Tomáš (2020) Ab initio description of nanodiamonds: A DFT and TDDFT benchmark. Diamond and Related Materials, 108, [107959]. (doi:10.1016/j.diamond.2020.107959).

Abstract

In this article 15 DFT functionals were evaluated in order to find a good description of the electronic features and geometries of the nanodiamonds. With this in mind, two sets of molecules were designed, one of them composed by well-known organic molecules and other by diamondoids. The main parameters considered for comparison in this work are the excitation energies, ionization potentials, and the energies of the frontier orbitals. Moreover, absorption distances and binding energies were also considered to assess the quality of the description of the physisorption process. The best overall performance was found on hybrid functionals and more specifically on those with low HF percentage (TPSSH and O3LYP), despite reasonable results with lower computational cost can be obtained with GGA or LDA methods. The use of a correction for the dispersion interaction is mandatory except when a Truhlar functional, LDA or ωB97X functional is used. An augmented triple zeta basis set is recommended, especially for the description of the nanodiamond model, while an augmented double zeta is enough to yield a converged geometry.

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Contributors

Author: Tomáš Polcar

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