DFT Study of Carbon Crystals from Nested K4 Lattice to BC-8 Structure

Katsumi Hagita; Ryoji Sahara; Yoshiyuki Kawazoe

doi:10.1002/jccs.201500376

DFT Study of Carbon Crystals from Nested K4 Lattice to BC-8 Structure

Katsumi Hagita, Ryoji Sahara, Yoshiyuki Kawazoe

New Industry Creation Hatchery Center (NICHe)

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

Abstract

Carbon crystals of a nested K4 lattice and BC-8 structure are studied. We propose a unified relationship between the nested K4 lattice and the BC-8 structure. The atomic positons of both structures can be given by Wyckoff position 16(c) of space group No. 206 and its shifted lattice. We can obtain continuously changing configurations from the nested K4 lattice to the BC-8 structure with one parameter. DFT calculation based on plane waves is performed in order to estimate the total energy and phonon DOS. The structure near the BC-8 structure is found to have a stable state. We consider the nested K4 lattice a saddle point on the energy landscape and it is in a metastable state.

Original language	English
Pages (from-to)	526-532
Number of pages	7
Journal	Journal of the Chinese Chemical Society
Volume	63
Issue number	6
DOIs	https://doi.org/10.1002/jccs.201500376
Publication status	Published - 2016 Jun 1

Keywords

BC-8 structure
Carbon crystal
DFT
Nested K4 lattice

ASJC Scopus subject areas

Chemistry(all)

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10.1002/jccs.201500376

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abstract = "Carbon crystals of a nested K4 lattice and BC-8 structure are studied. We propose a unified relationship between the nested K4 lattice and the BC-8 structure. The atomic positons of both structures can be given by Wyckoff position 16(c) of space group No. 206 and its shifted lattice. We can obtain continuously changing configurations from the nested K4 lattice to the BC-8 structure with one parameter. DFT calculation based on plane waves is performed in order to estimate the total energy and phonon DOS. The structure near the BC-8 structure is found to have a stable state. We consider the nested K4 lattice a saddle point on the energy landscape and it is in a metastable state.",

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AU - Hagita, Katsumi

AU - Sahara, Ryoji

AU - Kawazoe, Yoshiyuki

PY - 2016/6/1

Y1 - 2016/6/1

N2 - Carbon crystals of a nested K4 lattice and BC-8 structure are studied. We propose a unified relationship between the nested K4 lattice and the BC-8 structure. The atomic positons of both structures can be given by Wyckoff position 16(c) of space group No. 206 and its shifted lattice. We can obtain continuously changing configurations from the nested K4 lattice to the BC-8 structure with one parameter. DFT calculation based on plane waves is performed in order to estimate the total energy and phonon DOS. The structure near the BC-8 structure is found to have a stable state. We consider the nested K4 lattice a saddle point on the energy landscape and it is in a metastable state.

AB - Carbon crystals of a nested K4 lattice and BC-8 structure are studied. We propose a unified relationship between the nested K4 lattice and the BC-8 structure. The atomic positons of both structures can be given by Wyckoff position 16(c) of space group No. 206 and its shifted lattice. We can obtain continuously changing configurations from the nested K4 lattice to the BC-8 structure with one parameter. DFT calculation based on plane waves is performed in order to estimate the total energy and phonon DOS. The structure near the BC-8 structure is found to have a stable state. We consider the nested K4 lattice a saddle point on the energy landscape and it is in a metastable state.

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KW - Carbon crystal

KW - DFT

KW - Nested K4 lattice

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DFT Study of Carbon Crystals from Nested K4 Lattice to BC-8 Structure

Abstract

Keywords

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