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Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

Ab initio description of nanodiamonds: A DFT and TDDFT benchmark
Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

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.

Benchmark, Density functional theory, Diamondoids, Nanodiamond, Nanomaterials
0925-9635
López-Carballeira, Diego
842c20b7-b117-47fc-909d-35a19046a45d
Polcar, Tomáš
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2
López-Carballeira, Diego
842c20b7-b117-47fc-909d-35a19046a45d
Polcar, Tomáš
c669b663-3ba9-4e7b-9f97-8ef5655ac6d2

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).

Record type: Article

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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More information

Published date: October 2020
Additional Information: Funding Information: The authors acknowledge the support of The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project ?IT4Innovations National Supercomputing Center ? LM2015070?. We also acknowledge support from the Ministry of Education, Youth and Sport of the Czech Republic (project CZ.02.1.01/0.0/0.0/15_003/0000464). Part of this work has been done using computational resources of the ?Research Center for Informatics? supported by EU (reg. no. CZ.02.1.01/0.0/0.0/16_019/0000765). Funding Information: The authors acknowledge the support of The Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project “IT4Innovations National Supercomputing Center – LM2015070 ”. We also acknowledge support from the Ministry of Education, Youth and Sport of the Czech Republic (project CZ.02.1.01/0.0/0.0/15_003/0000464 ). Part of this work has been done using computational resources of the “Research Center for Informatics” supported by EU (reg. no. CZ.02.1.01/0.0/0.0/16_019/0000765). Publisher Copyright: © 2020 Elsevier B.V. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.
Keywords: Benchmark, Density functional theory, Diamondoids, Nanodiamond, Nanomaterials

Identifiers

Local EPrints ID: 456230
URI: http://eprints.soton.ac.uk/id/eprint/456230
ISSN: 0925-9635
PURE UUID: 440b0efb-8331-4e62-bb61-e7ebc46c84f8
ORCID for Tomáš Polcar: ORCID iD orcid.org/0000-0002-0863-6287

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Date deposited: 26 Apr 2022 19:16
Last modified: 18 Mar 2024 03:19

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Contributors

Author: Diego López-Carballeira
Author: Tomáš Polcar ORCID iD

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