论文标题
无定形石墨的原子性质
Atomistic Nature of Amorphous Graphite
论文作者
论文摘要
本文着重于无定形石墨的结构，电子和振动特征[R. thapa $ \ textit {et。 al。} $，物理。莱特牧师。 128，236402（2022）]。讨论了无定形石墨中的结构顺序，并将其与石墨和无定形碳进行比较。分析了这些阶段中状态的电子密度和定位。 $π$频段中电荷密度的空间投影显示出对连接六角形的参与原子的高电荷集中度。计算了状态的振动密度，并可能是该材料的实验测试指纹。使用相位商和模式拉伸特征对振动模式进行了分析。 AG计算的平均热导率为0.85 wcm $^{ - 1} $ k $^{ - 1} $和0.96 wcm $^{ - 1} $ k $^{ - 1} $分别在室温和1000 k处。
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 $π$ 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.
