Structure and energetics of (C60)2 2+ conformers: Quantum chemical studies

Changhoon Lee; Sung Soo Park; Wang Ro Lee; Kee Hag Lee

doi:10.5012/bkcs.2010.31.02.457

Structure and energetics of (C₆₀)₂ ²⁺ conformers: Quantum chemical studies

Changhoon Lee^*
, Sung Soo Park
, Wang Ro Lee
, Kee Hag Lee

^*Corresponding author for this work

Office of Educational Innovation

Wonkwang University
North Carolina State University
Samsung

Research output: Contribution to journal › Journal article › peer-review

2 Scopus citations

Abstract

The geometrical structures and energetics of positively doubly charged fullerene dimer (C₆₀)₂ ²⁺ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.

Original language	English
Pages (from-to)	457-460
Number of pages	4
Journal	Bulletin of the Korean Chemical Society
Volume	31
Issue number	2
DOIs	https://doi.org/10.5012/bkcs.2010.31.02.457
State	Published - 2010.02

Keywords

Ab initio quantum chemical methods
Conformer
Fullerenes dimer dication

Quacquarelli Symonds(QS) Subject Topics

Chemistry

Access to Document

10.5012/bkcs.2010.31.02.457

Cite this

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title = "Structure and energetics of (C60)2 2+ conformers: Quantum chemical studies",

abstract = "The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)2 2+ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.",

keywords = "Ab initio quantum chemical methods, Conformer, Fullerenes dimer dication",

author = "Changhoon Lee and Park, \{Sung Soo\} and Lee, \{Wang Ro\} and Lee, \{Kee Hag\}",

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language = "English",

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journal = "Bulletin of the Korean Chemical Society",

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T2 - Quantum chemical studies

AU - Lee, Changhoon

AU - Park, Sung Soo

AU - Lee, Wang Ro

AU - Lee, Kee Hag

PY - 2010/2

Y1 - 2010/2

N2 - The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)2 2+ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.

AB - The geometrical structures and energetics of positively doubly charged fullerene dimer (C60)2 2+ conformers were studied using semiempirical PM3 and MNDO, Hartree-Fock (HF), and Hybrid B3LYP density functional methods. The shape of the HOMO-LUMO for the three conformers was also analyzed. The gauche conformer was the most stable of the three conformers. The anti conformer was more stable than the syn conformer.

KW - Ab initio quantum chemical methods

KW - Conformer

KW - Fullerenes dimer dication

UR - https://www.scopus.com/pages/publications/77951771641

U2 - 10.5012/bkcs.2010.31.02.457

DO - 10.5012/bkcs.2010.31.02.457

M3 - Journal article

AN - SCOPUS:77951771641

SN - 0253-2964

VL - 31

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EP - 460

JO - Bulletin of the Korean Chemical Society

JF - Bulletin of the Korean Chemical Society

IS - 2

ER -