中国物理B ›› 2015, Vol. 24 ›› Issue (5): 56803-056803.doi: 10.1088/1674-1056/24/5/056803

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Adsorption of glycine on diamond (001): Role of bond angle ofcarbon atoms

李林a, 徐靖b, 徐力方a, 廉朝胜a, 李俊杰a, 王建涛a, 顾长志a c   

  1. a Beijing National Laboratory for Condensed Matter Physics, Institution of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    b Department of Physics, Renmin University of China, Beijing 100872, China;
    c Collaborative Innovation Center of Quantum Matter, Beijing, China
  • 收稿日期:2015-01-07 修回日期:2015-02-05 出版日期:2015-05-05 发布日期:2015-05-05
  • 基金资助:

    Project of Chinese Academy of Sciences (Grand No. KJCX2-EW-W02), the Fundamental Research Funds for the Central Universities of Ministry of Education of China, and the Research Funds of Renmin University of China.

Adsorption of glycine on diamond (001): Role of bond angle ofcarbon atoms

Li Lin (李林)a, Xu Jing (徐靖)b, Xu Li-Fang (徐力方)a, Lian Chao-Sheng (廉朝胜)a, Li Jun-Jie (李俊杰)a, Wang Jian-Tao (王建涛)a, Gu Chang-Zhi (顾长志)a c   

  1. a Beijing National Laboratory for Condensed Matter Physics, Institution of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    b Department of Physics, Renmin University of China, Beijing 100872, China;
    c Collaborative Innovation Center of Quantum Matter, Beijing, China
  • Received:2015-01-07 Revised:2015-02-05 Online:2015-05-05 Published:2015-05-05
  • Contact: Xu Jing, Gu Chang-Zhi E-mail:xj2005@ruc.edu.cn;czgu@iphy.ac.cn
  • About author:68.43.-h; 81.05.ug; 68.47.Pe; 71.15.Mb
  • Supported by:

    Project of Chinese Academy of Sciences (Grand No. KJCX2-EW-W02), the Fundamental Research Funds for the Central Universities of Ministry of Education of China, and the Research Funds of Renmin University of China.

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摘要：

The adsorption behaviors of glycine on diamond (001) are systematically investigated by first-principles calculations. We have considered all possible adsorption configurations without a surface dangling bond and give a quantitative analysis for the relationship between the deviation of carbon bond angle and adsorption energy. We found that a smaller distortion of carbon covalent bond angle results in a more stable adsorption structure, and the most stable adsorption has a benzene-ring-like structure with the highest adsorption energy of 5.11 eV per molecule and the minimum distortion of carbon covalent bond angle.

关键词: surface adsorption, glycine molecule, diamond (001) surface, first-principles calculations

Abstract:

The adsorption behaviors of glycine on diamond (001) are systematically investigated by first-principles calculations. We have considered all possible adsorption configurations without a surface dangling bond and give a quantitative analysis for the relationship between the deviation of carbon bond angle and adsorption energy. We found that a smaller distortion of carbon covalent bond angle results in a more stable adsorption structure, and the most stable adsorption has a benzene-ring-like structure with the highest adsorption energy of 5.11 eV per molecule and the minimum distortion of carbon covalent bond angle.

Key words: surface adsorption, glycine molecule, diamond (001) surface, first-principles calculations

中图分类号:  (Chemisorption/physisorption: adsorbates on surfaces)

  • 68.43.-h
81.05.ug (Diamond) 68.47.Pe (Langmuir-Blodgett films on solids; polymers on surfaces; biological molecules on surfaces) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)