Bond distortion and electronic state of C60 dimer by two electrons uptake

Kee Hag Lee; Han Myoung Lee; Wang Ro Lee; Sung Soo Park; Hong Lee; T. Y. Park; X. Sun; K. Nasu

doi:10.1016/s0379-6779(97)81172-1

Bond distortion and electronic state of C₆₀ dimer by two electrons uptake

Kee Hag Lee
, Han Myoung Lee
, Wang Ro Lee
, Sung Soo Park
, Hong Lee
, T. Y. Park
, X. Sun
, K. Nasu

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2 Scopus citations

Abstract

In order to study the electron doping effect on the neutral C₆₀ dimer with the linkage through a [2+2] cycloaddition, structures of the neutral dimer and its dianion have been energetically optimized by the semiempirical Hamiltonian PM-3. The (C₆₀)₂^2- has turned out to have a slightly squashed and equatorially swollen geometry in each C₆₀ compared to the structure of the (C₆₀)₂. But both have the same symmetry of D_2h. The doped electrons in the dianion will be largely on an equator zone of each C₆₀ ball. The intermolecular center-to-center distance is longer by about 0.03 angstrom in the C₆₀ dimer dianion than in its neutral case.

Original language	English
Pages (from-to)	2389-2390
Number of pages	2
Journal	Synthetic Metals
Volume	86
Issue number	1-3
DOIs	https://doi.org/10.1016/s0379-6779(97)81172-1
State	Published - 1997.02.28

Keywords

Fullerenes and derivatives
Semi-empirical models and model calculations

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10.1016/s0379-6779(97)81172-1

Cite this

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title = "Bond distortion and electronic state of C60 dimer by two electrons uptake",

abstract = "In order to study the electron doping effect on the neutral C60 dimer with the linkage through a [2+2] cycloaddition, structures of the neutral dimer and its dianion have been energetically optimized by the semiempirical Hamiltonian PM-3. The (C60)22- has turned out to have a slightly squashed and equatorially swollen geometry in each C60 compared to the structure of the (C60)2. But both have the same symmetry of D2h. The doped electrons in the dianion will be largely on an equator zone of each C60 ball. The intermolecular center-to-center distance is longer by about 0.03 angstrom in the C60 dimer dianion than in its neutral case.",

keywords = "Fullerenes and derivatives, Semi-empirical models and model calculations",

author = "Lee, \{Kee Hag\} and Lee, \{Han Myoung\} and Lee, \{Wang Ro\} and Park, \{Sung Soo\} and Hong Lee and Park, \{T. Y.\} and X. Sun and K. Nasu",

year = "1997",

month = feb,

day = "28",

doi = "10.1016/s0379-6779(97)81172-1",

language = "English",

volume = "86",

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TY - JOUR

T1 - Bond distortion and electronic state of C60 dimer by two electrons uptake

AU - Lee, Kee Hag

AU - Lee, Han Myoung

AU - Lee, Wang Ro

AU - Park, Sung Soo

AU - Lee, Hong

AU - Park, T. Y.

AU - Sun, X.

AU - Nasu, K.

PY - 1997/2/28

Y1 - 1997/2/28

N2 - In order to study the electron doping effect on the neutral C60 dimer with the linkage through a [2+2] cycloaddition, structures of the neutral dimer and its dianion have been energetically optimized by the semiempirical Hamiltonian PM-3. The (C60)22- has turned out to have a slightly squashed and equatorially swollen geometry in each C60 compared to the structure of the (C60)2. But both have the same symmetry of D2h. The doped electrons in the dianion will be largely on an equator zone of each C60 ball. The intermolecular center-to-center distance is longer by about 0.03 angstrom in the C60 dimer dianion than in its neutral case.

AB - In order to study the electron doping effect on the neutral C60 dimer with the linkage through a [2+2] cycloaddition, structures of the neutral dimer and its dianion have been energetically optimized by the semiempirical Hamiltonian PM-3. The (C60)22- has turned out to have a slightly squashed and equatorially swollen geometry in each C60 compared to the structure of the (C60)2. But both have the same symmetry of D2h. The doped electrons in the dianion will be largely on an equator zone of each C60 ball. The intermolecular center-to-center distance is longer by about 0.03 angstrom in the C60 dimer dianion than in its neutral case.

KW - Fullerenes and derivatives

KW - Semi-empirical models and model calculations

UR - https://www.scopus.com/pages/publications/0039506498

U2 - 10.1016/s0379-6779(97)81172-1

DO - 10.1016/s0379-6779(97)81172-1

M3 - Journal article

AN - SCOPUS:0039506498

SN - 0379-6779

VL - 86

SP - 2389

EP - 2390

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Bond distortion and electronic state of C₆₀ dimer by two electrons uptake

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Keywords

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