A quantum chemical study of endometallofullerenes: Gd@C70, Gd@C82, Gd@C84, and Gd@C90

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A quantum chemical study of endometallofullerenes: Gd@C70, Gd@C82, Gd@C84, and Gd@C90. / Zakharova, Anna V. ; Bedrina, Marina E. .

In: European Physical Journal D, Vol. 74, No. 6, 116, 01.06.2020.

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

BibTeX

@article{473bba3e10df4263a7faeaeb3b2fa1cc,

title = "A quantum chemical study of endometallofullerenes: Gd@C70, Gd@C82, Gd@C84, and Gd@C90",

abstract = "Quantum chemical (U)PBE0 method is used to investigate the endometallofullerenes Gd@C70, Gd@C82, Gd@C84, and Gd@C90 for different spin states. The equilibrium structural parameters, IR spectra, the chemical bond energies, the electron affinity and vertical ionization potentials are calculated. The analysis of the electron and spin populations of the atomic orbitals in gadolinium endocomplexes was carried out. For all considered configurations, the calculations predict the polarizability depression and a high value of the magnetic moment. The endocomplex has the same high value of multi-electron spin as the free gadolinium atom, that characterizes its significant magnetic properties.",

keywords = "Endometallofullerene, Gadolinium, DFT, Ionization potentials, Endocomplex, Clusters and Nanostructures, FULLERENES, TOPOLOGY, VACUUM, BUCKMINSTERFULLERENE, PREDICT, METAL, MAGNETIC-PROPERTIES, RELATIVE STABILITY, GD, IONIZATION",

author = "Zakharova, {Anna V.} and Bedrina, {Marina E.}",

note = "Publisher Copyright: {\textcopyright} 2020, EDP Sciences / Societ{\`a} Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.",

year = "2020",

month = jun,

day = "1",

doi = "10.1140/epjd/e2020-10109-5",

language = "English",

volume = "74",

journal = "European Physical Journal D",

issn = "1434-6060",

publisher = "Springer Nature",

number = "6",

}

RIS

TY - JOUR

T1 - A quantum chemical study of endometallofullerenes: Gd@C70, Gd@C82, Gd@C84, and Gd@C90

AU - Zakharova, Anna V.

AU - Bedrina, Marina E.

PY - 2020/6/1

Y1 - 2020/6/1

N2 - Quantum chemical (U)PBE0 method is used to investigate the endometallofullerenes Gd@C70, Gd@C82, Gd@C84, and Gd@C90 for different spin states. The equilibrium structural parameters, IR spectra, the chemical bond energies, the electron affinity and vertical ionization potentials are calculated. The analysis of the electron and spin populations of the atomic orbitals in gadolinium endocomplexes was carried out. For all considered configurations, the calculations predict the polarizability depression and a high value of the magnetic moment. The endocomplex has the same high value of multi-electron spin as the free gadolinium atom, that characterizes its significant magnetic properties.

AB - Quantum chemical (U)PBE0 method is used to investigate the endometallofullerenes Gd@C70, Gd@C82, Gd@C84, and Gd@C90 for different spin states. The equilibrium structural parameters, IR spectra, the chemical bond energies, the electron affinity and vertical ionization potentials are calculated. The analysis of the electron and spin populations of the atomic orbitals in gadolinium endocomplexes was carried out. For all considered configurations, the calculations predict the polarizability depression and a high value of the magnetic moment. The endocomplex has the same high value of multi-electron spin as the free gadolinium atom, that characterizes its significant magnetic properties.

KW - Endometallofullerene

KW - Gadolinium

KW - DFT

KW - Ionization potentials

KW - Endocomplex

KW - Clusters and Nanostructures

KW - FULLERENES

KW - TOPOLOGY

KW - VACUUM

KW - BUCKMINSTERFULLERENE

KW - PREDICT

KW - METAL

KW - MAGNETIC-PROPERTIES

KW - RELATIVE STABILITY

KW - GD

KW - IONIZATION

UR - http://www.scopus.com/inward/record.url?scp=85086714621&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/e2ade017-e668-385d-aa84-0dcf4e54d41a/

U2 - 10.1140/epjd/e2020-10109-5

DO - 10.1140/epjd/e2020-10109-5

M3 - Article

VL - 74

JO - European Physical Journal D

JF - European Physical Journal D

SN - 1434-6060

IS - 6

M1 - 116

ER -

ID: 60281347