论文标题
从头算模拟无定形石墨
Ab initio simulation of amorphous graphite
论文作者
论文摘要
使用AB-Initio方法预测了从无定形碳（AC）到分层无定形石墨烯（LAG）的疾病顺序过渡。接近石墨密度的密度下的无定形碳显示出在3000k附近的NVT模拟中对层的强烈倾向。我们的计算表明，石墨化在很大程度上取决于模拟温度，并且在2500K下未观察到。使用各种结构分析研究了这种疾病阶跃迁的起源。每层滞后都是无定形石墨烯（Ag）的一层，包括五角星和七个七个，除了己糖外，飞机的分离约为3.2a。从NVT模拟获得的滞后非常稳定。电子电荷密度，尤其是对于Pi和Pi $^*$状态，是使用Hyed-Scuseria-ernzerhof（HSE）混合功能计算的，并与Crystalline Graphite（CG）进行了比较。已经详细研究了结构障碍的影响，尤其是障碍对电子传输的后果。
A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the graphitic density show a strong proclivity to layer in NVT simulations near 3000K . Our calculations have shown that graphitization is strongly dependent on the simulation temperature and is not observed under 2500K. The origin of such a disorder-order transition has been studied using various structural analyses. Each layer of LAG is a layer of amorphous graphene (aG) including pentagons and heptagons in addition to hexagons and the planes are separated by about 3.2A. LAG obtained from the NVT simulations were highly stable. The electronic charge density, especially for the pi and pi$^*$ states, was computed with the Hyed-Scuseria-Ernzerhof (HSE) hybrid functional and compared with crystalline graphite (cG). The impact of structural disorder has been studied in detail, especially the consequences of disorder to electronic transport.
