Electronic and Spectroscopic Properties of La2@C112 Isomers

Mingqian Wang; Boning Wang; Weiqi Li; Xin Zhou; Li Yang; Weiquan Tian

doi:10.1007/s40242-018-7330-z

Electronic and Spectroscopic Properties of La₂@C₁₁₂ Isomers

Mingqian Wang
, Boning Wang
, Weiqi Li
, Xin Zhou
, Li Yang^*
, Weiquan Tian

^*Corresponding author for this work

School of Physics

School of Chemistry and Chemical Engineering, Harbin Institute of Technology
Chongqing University

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

Abstract

Among the 3352 isolated pentagon rule(IPR) isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs(APPs)≤2 of fullerene C₁₁₂, the lowest-energy IPR and non-IPR isomers of C₁₁₂ and C₁₁₂^6- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for studying the electronic and spectroscopic properties of La₂@C₁₁₂. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La₂@C₁₁₂ isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La₂@C₁₁₂(C₂:860136) is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C₁₁₂ isomers when exploring the structure and properties of La₂@C₁₁₂.

Original language	English
Pages (from-to)	241-246
Number of pages	6
Journal	Chemical Research in Chinese Universities
Volume	34
Issue number	2
DOIs	https://doi.org/10.1007/s40242-018-7330-z
State	Published - 1 Apr 2018

Keywords

C fullerene
IR spectrum
La-endohedral metallofullerene(La-EMF)
Thermostability
UV-Vis spectrum

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10.1007/s40242-018-7330-z

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title = "Electronic and Spectroscopic Properties of La2@C112 Isomers",

abstract = "Among the 3352 isolated pentagon rule(IPR) isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs(APPs)≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C1126- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for studying the electronic and spectroscopic properties of La2@C112. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La2@C112 isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La2@C112(C2:860136) is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C112 isomers when exploring the structure and properties of La2@C112.",

keywords = "C fullerene, IR spectrum, La-endohedral metallofullerene(La-EMF), Thermostability, UV-Vis spectrum",

author = "Mingqian Wang and Boning Wang and Weiqi Li and Xin Zhou and Li Yang and Weiquan Tian",

note = "Publisher Copyright: {\textcopyright} 2018, Jilin University, The Editorial Department of Chemical Research in Chinese Universities and Springer-Verlag GmbH Germany, part of Springer Nature.",

year = "2018",

month = apr,

day = "1",

doi = "10.1007/s40242-018-7330-z",

language = "英语",

volume = "34",

pages = "241--246",

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TY - JOUR

T1 - Electronic and Spectroscopic Properties of La2@C112 Isomers

AU - Wang, Mingqian

AU - Wang, Boning

AU - Li, Weiqi

AU - Zhou, Xin

AU - Yang, Li

AU - Tian, Weiquan

PY - 2018/4/1

Y1 - 2018/4/1

N2 - Among the 3352 isolated pentagon rule(IPR) isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs(APPs)≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C1126- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for studying the electronic and spectroscopic properties of La2@C112. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La2@C112 isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La2@C112(C2:860136) is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C112 isomers when exploring the structure and properties of La2@C112.

AB - Among the 3352 isolated pentagon rule(IPR) isomers and 129073 non-IPR isomers satisfying adjacent pentagon pairs(APPs)≤2 of fullerene C112, the lowest-energy IPR and non-IPR isomers of C112 and C1126- have been fully screened by the density functional tight-binding(DFTB) and density functional theory(DFT) methods for studying the electronic and spectroscopic properties of La2@C112. The structural features and infrared and absorption spectra of those isomers were analyzed in detail, and the characteristic fingerprint absorption peaks were assigned. To clarify the relative stabilities of La2@C112 isomers at high temperature, entropy contributions were determined at the B3LYP level. IPR isomer La2@C112(C2:860136) is not the lowest-energy isomer but is one of the most important isomers. This is the first work that considers non-IPR C112 isomers when exploring the structure and properties of La2@C112.

KW - C fullerene

KW - IR spectrum

KW - La-endohedral metallofullerene(La-EMF)

KW - Thermostability

KW - UV-Vis spectrum

UR - https://www.scopus.com/pages/publications/85045509309

U2 - 10.1007/s40242-018-7330-z

DO - 10.1007/s40242-018-7330-z

M3 - 文章

AN - SCOPUS:85045509309

SN - 1005-9040

VL - 34

SP - 241

EP - 246

JO - Chemical Research in Chinese Universities

JF - Chemical Research in Chinese Universities

IS - 2

ER -

Electronic and Spectroscopic Properties of La₂@C₁₁₂ Isomers

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