Density Functional Theory Study of MoO3 Molecule Encapsulated inside Single-walled Carbon Nanotubes~

• 作者: LI Rui TANG Yong-Jian ZHANG Hong
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 单壁碳纳米管 密度泛函理论 三氧化钼 分子 封装 电子性质 NT系统 三氧化二砷
• 年，卷（期）: 2012,（11）
• 页码范围: 1634-1640
• 页数: 7页
• 分类号: O641.121|TB383
• 语种: 英文

摘要

The binding energies, geometric structures and electronic properties of molybde- num trioxide (MOO3) molecule encapsulated inside (8, 0), (9, 0), (10, 0) and (14, 0) single-walled carbon nanotubes (SWNTs) have been investigated using density functional theory (DFT) method. Due to curvature effect, the calculated binding energy values are different, the variation of which indicated that the stability of MoO3/SWNT systems increases with increasing the radius of SWNTs. At the same time, owing to the presence of MoO3 molecule, the band gap of MoO3/SWNTs systems decreases. The analysis of density of states (DOS) reveals hybridization between C-2p and Mo-4d and between C-2p and O-2p orbitals near the Fermi level, which results in electron transfer from SWNTs to MoO3 molecule. The present computations suggest that electronic properties of SWNTs can be modified by doping MoO3 molecule.