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Identifying Tm@C82 isomers with density functional theory calculations

Identifieur interne : 000E48 ( Main/Exploration ); précédent : 000E47; suivant : 000E49

Identifying Tm@C82 isomers with density functional theory calculations

Auteurs : LIMIN ZHENG [République populaire de Chine] ; HONGQING HE [République populaire de Chine] ; MINGHUI YANG [République populaire de Chine] ; QUN ZENG [République populaire de Chine] ; MINGLI YANG [République populaire de Chine]

Source :

Journal of physics. Condensed matter : (Print) [ 0953-8984 ] ; 2010.

RBID : Pascal:10-0357644

Descripteurs français

Pascal (Inist)
- Méthode fonctionnelle densité, Structure électronique, Structure moléculaire, Spectre photoélectron UV, Interaction forte, Densité état électron, Thulium, Métallofullerène, Composé insertion, Lanthanide.

English descriptors

KwdEn :
- Density functional method, Electronic density of states, Electronic structure, Intercalation compounds, Metallofullerene, Molecular structure, Rare earths, Strong interactions, Thulium, Ultraviolet photoelectron spectra.

Abstract

Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm@C₈₂ isomers. Three energetically favorable isomers (with C_s, C₂ and C_2v symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm@C₈₂ isomer with C_s symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C₈₂ cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C₈₂ isomers when Tm is encapsulated.

Affiliations:

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Le document en format XML

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<profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Density functional method</term>
<term>Electronic density of states</term>
<term>Electronic structure</term>
<term>Intercalation compounds</term>
<term>Metallofullerene</term>
<term>Molecular structure</term>
<term>Rare earths</term>
<term>Strong interactions</term>
<term>Thulium</term>
<term>Ultraviolet photoelectron spectra</term>
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<keywords scheme="Pascal" xml:lang="fr"><term>Méthode fonctionnelle densité</term>
<term>Structure électronique</term>
<term>Structure moléculaire</term>
<term>Spectre photoélectron UV</term>
<term>Interaction forte</term>
<term>Densité état électron</term>
<term>Thulium</term>
<term>Métallofullerène</term>
<term>Composé insertion</term>
<term>Lanthanide</term>
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<front><div type="abstract" xml:lang="en">Density functional theory calculations have been performed to study the geometrical and electronic properties of endohedral metallofullerene Tm@C<sub>82</sub>
 isomers. Three energetically favorable isomers (with C<sub>s</sub>
, C<sub>2</sub>
 and C<sub>2v</sub>
 symmetry, respectively) are identified which are consistent with the nuclear magnetic resonance (NMR) observations. The simulated ultraviolet photoelectron spectra (UPS) based on the three structures agree well with the measurements. Particularly, the parent cage of the experimentally observed Tm@C<sub>82</sub>
 isomer with C<sub>s</sub>
 symmetry is newly assigned, which matches the experiments better than early assignments. In addition, strong interaction between an endohedral Tm atom and the C<sub>82</sub>
 cage is discussed and is thought to be responsible for the dramatic change in the relative stability of C<sub>82</sub>
 isomers when Tm is encapsulated.</div>
</front>
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<tree><country name="République populaire de Chine"><noRegion><name sortKey="Limin Zheng" sort="Limin Zheng" uniqKey="Limin Zheng" last="Limin Zheng">LIMIN ZHENG</name>
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<name sortKey="Hongqing He" sort="Hongqing He" uniqKey="Hongqing He" last="Hongqing He">HONGQING HE</name>
<name sortKey="Limin Zheng" sort="Limin Zheng" uniqKey="Limin Zheng" last="Limin Zheng">LIMIN ZHENG</name>
<name sortKey="Minghui Yang" sort="Minghui Yang" uniqKey="Minghui Yang" last="Minghui Yang">MINGHUI YANG</name>
<name sortKey="Mingli Yang" sort="Mingli Yang" uniqKey="Mingli Yang" last="Mingli Yang">MINGLI YANG</name>
<name sortKey="Qun Zeng" sort="Qun Zeng" uniqKey="Qun Zeng" last="Qun Zeng">QUN ZENG</name>
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Identifying Tm@C82 isomers with density functional theory calculations

Identifying Tm@C82 isomers with density functional theory calculations

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

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