物理化学学报 >> 2004, Vol. 20 >> Issue (01): 27-32.doi: 10.3866/PKU.WHXB20040106

研究论文 上一篇    下一篇

CN在 Pt(100)表面吸附的密度泛函研究

胡建明;李俊篯;李奕;章永凡;林伟   

  1. 福州大学化学化工学院,结构化学国家重点实验室,福州　350002; 中国人民武装警察部队福州指挥学校科技教研室,福州　350002
  • 收稿日期:2003-06-16 修回日期:2003-08-27 发布日期:2004-01-15
  • 通讯作者: 李俊篯 E-mail:quant@fzu.edu.cn

Study of CN Adsorbed on Pt(100) by Density Functional Theory

Hu Jian-Ming;Li Jun-Qian;Li Yi;Zhang Yong-Fan;Lin Wei   

  1. College of Chemistry and Chemical Engineering, Fuzhou University, State Key Laboratory of Structural Chemistry, Fuzhou　350002; Scientific and Technical Section, Command Academy of Fuzhou, the Chinese People’s Police Army ,Fuzhou　350002
  • Received:2003-06-16 Revised:2003-08-27 Published:2004-01-15
  • Contact: Li Jun-Qian E-mail:quant@fzu.edu.cn

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摘要： 采用密度泛函方法,以原子簇Pt14为模拟表面,对CN自由基分子在Pt(100)表面上不同吸附位的吸附情况进行了研究.结果表明,CN分子吸附在Pt(100)面上时,通过原子C垂直吸附在表面顶位是其最佳吸附方式,CN键振动频率明显发生蓝移,与实验事实相吻合;而在桥位及四方穴位吸附时CN键振动频率均发生红移.吸附前后,CN分子的σ、π电子与底物间的电荷转移的差异决定了CN键振动频率的不同变化.

关键词: 密度泛函, Pt(100)表面, CN, 吸附

Abstract: The interaction of cyanide (CN) with different sites of Pt(100) surface is studied by using density functional theory (DFT). Pt14 cluster is used to simulate the surface. The present calculations show that the top site is more favorable than other adsorption sites when CN is bonded to the surface via the carbon, and the calculated C－N stretching frequency is blue shift in agreement with the experimental results. For other adsorption sites on the Pt(100) surface, the calculated C－N stretching frequencies are red shift. When CN molecule adsorbed on Pt(100),the charge transfer between the σ and π electron of CN molecule and the substrate led to the variation of CN vibrational frequency.

Key words: Density function, Pt(100) surface, Cyanide, Adsorption