【摘要】 用密度泛函理论计算了氧分子物理吸附在半导体型单壁碳纳米管的束缚能,能带结构和吸收光谱.计算结果指出氧分子吸附在碳纳米管表面的优先位置,研究发现氧吸附对碳管的电子输运特性和吸收光谱有着重要的影响,并对光致氧分子解吸附的现象进行了理论分析.更多还原

【Abstract】 The binding energy,energy band structure and optical properties of the oxygen physical adsorption on semiconducting single-wall carbon nanotube are studied by the density functional theory. The most stable adsorption site is the one in which the oxygen molecule lies above the center of the carbon ring. It is showed that the oxygen physical adsorption strongly affects the transport properties and the optical absorption spectra of carbon nanotubes. And the phenomenon of oxygen photoinduced desorption has been explained theoretically.更多还原