The Surface Reactivity and Electronic Properties of Small Hydrogenation Fullerene Cages

• 作者: A. A. El-Barbary
• 来源期刊: 表面工程材料与先进技术期刊(英文)
• 学科: 化学
• 关键词: Surface REACTIVITY Band GAPS Small FULLERENE CAGES HYDROGENATION
• 年，卷（期）: bmgcclyxjjsqkyw_2015,（3）
• 页码范围: 162-168
• 页数: 7页
• 分类号: O6

摘要

Density functional theory calculations within the G03W package, with B3LYP exchange functional and applying basis set 6 - 31 G (d,p) are performed. The surface reactivity and electronic properties of endo-hydrogenation and exo-hydrogenation fullerene cages are studied. It is found that the surface reactivity of mono-hydrogenation fullerene cages is larger than the surface reactivity of un-hydrogenation fullerene cages and the later is larger than the fully hydrogenation fullerene cages. In addition, the calculations show that the endo-hydrogenation fullerene cages possess the same band gaps as the un-hydrogenation fullerene cages, however, the exo-hydrogenation is reduced the band gaps of the un-hydrogenated fullerene cages form ~7 eV to ~5 eV.