Bulk modulus of the C60 molecule via the tight binding method

S. J. Woo; Seung Hee Lee; Eunja Kim; K. H. Lee; Young Hee Lee; Sei Yeon Hwang; Il Cheol Jeon

doi:10.1016/0375-9601(92)90014-D

Bulk modulus of the C₆₀ molecule via the tight binding method

S. J. Woo
, Seung Hee Lee
, Eunja Kim
, K. H. Lee
, Young Hee Lee^*
, Sei Yeon Hwang
, Il Cheol Jeon

^*Corresponding author for this work

Department of Polymer -Nano Science &Technology

Jeonbuk National University

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

43 Scopus citations

Abstract

The bulk modulus for the C₆₀ molecule is calculated using total energy minimization via the tight binding method. The calculated bulk modulus is 717 GPa, which is about 1.6 times larger than that of bulk diamond due to the high symmetry of the C₆₀ molecule; a possible explanation is given. This result is compared to a simple estimation from elasticity theory. Electronic structures and vibrational frequencies are also compared to theoretical and experimental results.

Original language	English
Pages (from-to)	501-505
Number of pages	5
Journal	Physics Letters A
Volume	162
Issue number	6
DOIs	https://doi.org/10.1016/0375-9601(92)90014-D
State	Published - 1992.03.2

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10.1016/0375-9601(92)90014-D

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title = "Bulk modulus of the C60 molecule via the tight binding method",

abstract = "The bulk modulus for the C60 molecule is calculated using total energy minimization via the tight binding method. The calculated bulk modulus is 717 GPa, which is about 1.6 times larger than that of bulk diamond due to the high symmetry of the C60 molecule; a possible explanation is given. This result is compared to a simple estimation from elasticity theory. Electronic structures and vibrational frequencies are also compared to theoretical and experimental results.",

author = "Woo, \{S. J.\} and Lee, \{Seung Hee\} and Eunja Kim and Lee, \{K. H.\} and Lee, \{Young Hee\} and Hwang, \{Sei Yeon\} and Jeon, \{Il Cheol\}",

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AU - Woo, S. J.

AU - Lee, Seung Hee

AU - Kim, Eunja

AU - Lee, K. H.

AU - Lee, Young Hee

AU - Hwang, Sei Yeon

AU - Jeon, Il Cheol

PY - 1992/3/2

Y1 - 1992/3/2

N2 - The bulk modulus for the C60 molecule is calculated using total energy minimization via the tight binding method. The calculated bulk modulus is 717 GPa, which is about 1.6 times larger than that of bulk diamond due to the high symmetry of the C60 molecule; a possible explanation is given. This result is compared to a simple estimation from elasticity theory. Electronic structures and vibrational frequencies are also compared to theoretical and experimental results.

AB - The bulk modulus for the C60 molecule is calculated using total energy minimization via the tight binding method. The calculated bulk modulus is 717 GPa, which is about 1.6 times larger than that of bulk diamond due to the high symmetry of the C60 molecule; a possible explanation is given. This result is compared to a simple estimation from elasticity theory. Electronic structures and vibrational frequencies are also compared to theoretical and experimental results.

UR - https://www.scopus.com/pages/publications/0343044775

U2 - 10.1016/0375-9601(92)90014-D

DO - 10.1016/0375-9601(92)90014-D

M3 - Journal article

AN - SCOPUS:0343044775

SN - 0375-9601

VL - 162

SP - 501

EP - 505

JO - Physics Letters A

JF - Physics Letters A

IS - 6

ER -

Bulk modulus of the C₆₀ molecule via the tight binding method

Abstract

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