Graphene Oxide Structure Set

This is a set of graphene oxide nanoflake INITIAL CONFIGURATIONS, for use in computational studies. These structures have not been optimized or relaxed. The size ranges from 294 carbon atoms to 1200 carbon atoms, all with a hexagonal shape and hydrogen edge terminations. Four ZZ and four AC geometries are represented, each with 50 random coverages of OH and O (in the ether configuration). The number of oxygen atoms is set to 25% of the number of carbon atoms, but other lower concentrations could be generated by randomly deleting the O or OH adsorbates. All files are in XYZ format, and the naming convention is C[number of carbon atoms]O[number of oxygen atoms]H[number of hydrogen atoms]-config[X].xyz, where X is the random configuration (0, ... 49).

搜集汇总

背景与挑战

背景概述

该数据集包含一组用于计算研究的氧化石墨烯纳米片初始构型，尺寸范围从294到1200个碳原子，六边形形状且氢边缘终止。提供了四种ZZ和四种AC几何形状，每种有50个随机覆盖的OH和O（醚构型），氧原子数固定为碳原子数的25%。所有文件均为XYZ格式，命名规则清晰，便于识别和使用。