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化学学报
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化学学报 ›› 2010, Vol. 68 ›› Issue (23): 2389-2394. 上一篇    下一篇

研究论文

Pt掺杂碳纳米管吸附气体小分子的DFT计算

尚威1，王文举1，王嵩*,2   

  1. (1白城师范学院化学系 白城 137000)
    (2吉林大学理论化学研究所理论化学计算国家重点实验室 长春 130061)
  • 投稿日期:2009-10-27 修回日期:2010-05-29 发布日期:2010-08-02
  • 通讯作者: 王嵩 E-mail:song36@gmail.com

DFT Calculations on the Adsorption of Small Gas Molecules onto Pt-doped Carbon Nanotubes

Shang Wei1 Wang Wenju1 Wang Song*,2   

  1. (1 Department of Chemistry, Baicheng Teacher s College, Baicheng 137000)
    (2 State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130061)
  • Received:2009-10-27 Revised:2010-05-29 Published:2010-08-02

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1635

被引次数

9

利用B3LYP/LANL2DZ方法对Pt掺杂(5,5)单壁碳纳米管(SCNT)吸附SO2, HCHO和CO2三种气体小分子进行了详细的理论计算. 通过分析吸附气体分子前后Pt掺杂SCNT的几何结构、电子态密度变化、前线轨道成分HOMO-LUMO能隙和红外光谱特征, 给出了SCNT-Pt是否有潜力检测这三种气体分子的理论依据.

关键词: 单壁碳纳米管, 气体传感器, 过渡金属掺杂

The adsorption of small gas molecules of SO2, HCHO, and CO2 to the Pt-doped (5,5) single-wall carbon nanotubes (PtSCNT) has been explored using the B3LYP/Lanl2dz method. The geometrical structures, density of states, molecular orbital, and IR-spectra are used to characterize the adsorption sensitivity of SCNT-Pt to the gas molecules, and the SCNT-Pt is considered to be a good candidate for adsorbing the three small molecules.

Key words: SCNT, gas sensor, transition metal doped