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. The binding energies, band structures and absorption spectra of the oxygen molecules physically adsorbed on the semiconducting SWNTs were calculated by using the density functional theory. The calculated results indicate that oxygen molecules are preferentially adsorbed on the surface of the carbon nanotubes. The electron transport and absorption spectra of carbon nanotubes have an important influence on the desorption of photo-induced oxygen molecules.