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

Katsumi Hagita, Ryoji Sahara, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-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 languageEnglish
Pages (from-to)526-532
Number of pages7
JournalJournal of the Chinese Chemical Society
Volume63
Issue number6
DOIs
Publication statusPublished - 2016 Jun 1

Keywords

  • BC-8 structure
  • Carbon crystal
  • DFT
  • Nested K4 lattice

ASJC Scopus subject areas

  • Chemistry(all)

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