colabfit/adatoms_on_single-layer_graphene_PRR2021
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/adatoms_on_single-layer_graphene_PRR2021
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资源简介：
该数据集包含了在DFT理论水平上计算的石墨烯超晶格中钨原子的性质。它用于研究钨原子位置对石墨烯超晶格的电子能带结构和声子色散关系的影响。数据集由18种独特的分子配置组成，包含774个原子，涉及的元素包括碳、铑、铱、钼、锇、钨、钽、铬、铌、钌和铼。数据集中的属性包括能量、原子力和Cauchy应力。
This dataset consists of properties of graphene superlattices with tungsten adatoms calculated at the DFT level of theory. It is used to investigate the effect of adatom placement on the electronic band structure and phonon dispersion relations of graphene superlattices. The dataset comprises 18 unique molecular configurations, containing 774 atoms, and includes elements such as Carbon, Rhodium, Iridium, Molybdenum, Osmium, Tungsten, Tantalum, Chromium, Niobium, Ruthenium, and Rhenium. Properties included in the dataset are energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
