Assessment of seventeen density functionals to estimate the global reactivity of C20 in the framework of the conceptual density functional theory

Rocío Marcoleta; Jorge I. Martínez-Araya

doi:10.1016/j.cplett.2022.140005

Assessment of seventeen density functionals to estimate the global reactivity of C₂₀ in the framework of the conceptual density functional theory

Rocío Marcoleta, Jorge I. Martínez-Araya

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C₂₀ by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C₆₀ revealed that C₂₀ has a relative electron-accepting power that is about 1.2 eV lower than that of C₆₀.

Original language	English
Article number	140005
Journal	Chemical Physics Letters
Volume	806
DOIs	https://doi.org/10.1016/j.cplett.2022.140005
Publication status	Published - Nov 2022

Keywords

C fullerene
Global reactivity
Jacob's ladder rungs
Koopmans in DFT
Koopmans’ theorem
Net electrophilicity

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2022.140005

Cite this

@article{bf67306361b24cba857e95be1e97ab3d,

title = "Assessment of seventeen density functionals to estimate the global reactivity of C20 in the framework of the conceptual density functional theory",

abstract = "A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C20 by Koopmans{\textquoteright} theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C60 revealed that C20 has a relative electron-accepting power that is about 1.2 eV lower than that of C60.",

keywords = "C fullerene, Global reactivity, Jacob's ladder rungs, Koopmans in DFT, Koopmans{\textquoteright} theorem, Net electrophilicity",

author = "Roc{\'i}o Marcoleta and Mart{\'i}nez-Araya, {Jorge I.}",

note = "Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

year = "2022",

month = nov,

doi = "10.1016/j.cplett.2022.140005",

language = "English",

volume = "806",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

}

TY - JOUR

T1 - Assessment of seventeen density functionals to estimate the global reactivity of C20 in the framework of the conceptual density functional theory

AU - Marcoleta, Rocío

AU - Martínez-Araya, Jorge I.

PY - 2022/11

Y1 - 2022/11

N2 - A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C20 by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C60 revealed that C20 has a relative electron-accepting power that is about 1.2 eV lower than that of C60.

AB - A set of seventeen density functionals encompassing three Jacob's ladder rungs were analyzed to estimate the global reactivity of C20 by Koopmans’ theorem considering as a reference the finite difference approximation which is the most accurate way to compute some well-known global reactivity descriptors. Our findings revealed that the ωB97X-D density functional surmounts the performance of the sixteen remaining density functionals. A comparison against the global reactivity of C60 revealed that C20 has a relative electron-accepting power that is about 1.2 eV lower than that of C60.

KW - C fullerene

KW - Global reactivity

KW - Jacob's ladder rungs

KW - Koopmans in DFT

KW - Koopmans’ theorem

KW - Net electrophilicity

UR - http://www.scopus.com/inward/record.url?scp=85137293586&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2022.140005

DO - 10.1016/j.cplett.2022.140005

M3 - Article

AN - SCOPUS:85137293586

SN - 0009-2614

VL - 806

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 140005

ER -