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DFT Study of Carbon Crystals from Nested K4 Lattice to BC‐8 Structure
Author(s) -
Hagita Katsumi,
Sahara Ryoji,
Kawazoe Yoshiyuki
Publication year - 2016
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.201500376
Subject(s) - chemistry , crystal structure , empty lattice approximation , lattice (music) , metastability , reciprocal lattice , saddle point , saddle , lattice energy , crystallography , particle in a one dimensional lattice , geometry , diffraction , physics , quantum mechanics , mathematics , mathematical optimization , organic chemistry , acoustics
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.