Atomistic Nature of Amorphous Graphite

• Main Authors: Ugwumadu, C, Nepal, K, Thapa, R, Drabold, D. A
• Format: Journal Article
• Language: English
• Published: 15-11-2022
• Subjects: Physics - Disordered Systems and Neural Networks; Physics - Materials Science
• DOI: 10.48550/arxiv.2208.13892

This paper focuses on the structural, electronic, and vibrational features of
amorphous graphite [R. Thapa $\textit{et. al.}$, Phys. Rev. Lett. 128, 236402
(2022)]. The structure order in amorphous graphite is discussed and compared
with graphite and amorphous carbon. The electronic density of states and
localization in these phases were analyzed. Spatial projection of charge
densities in the $\pi$ bands showed a high charge concentration on
participating atoms in connecting hexagons. A vibrational density of states was
computed and is potentially an experimentally testable fingerprint of the
material. An analysis of the vibrational modes was carried out using the phase
quotient, and the mode stretching character. The average thermal conductivity
calculated for aG was 0.85 Wcm$^{-1}$K$^{-1}$ and 0.96 Wcm$^{-1}$K$^{-1}$ at
room temperature and 1000 K respectively.