Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F20%3A00341745" target="_blank" >RIV/68407700:21230/20:00341745 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1016/j.diamond.2020.107959" target="_blank" >https://doi.org/10.1016/j.diamond.2020.107959</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.diamond.2020.107959" target="_blank" >10.1016/j.diamond.2020.107959</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Ab initio description of nanodiamonds: A DFT and TDDFT benchmark

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20501 - Materials engineering

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Diamond and Related Materials

ISSN

0925-9635

e-ISSN

1879-0062

Svazek periodika

108

Číslo periodika v rámci svazku

October

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

—

Kód UT WoS článku

000571210000003

EID výsledku v databázi Scopus

2-s2.0-85086461116