中国物理B ›› 2009, Vol. 18 ›› Issue (1): 344-348.doi: 10.1088/1674-1056/18/1/056

• 8000 CROSSDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

Density functional theory calculations of tetracene on low index surfaces of copper crystal

窦卫东1, 张寒洁2, 鲍世宁2   

  1. (1)Department of Physics, Shaoxing College of Arts and Science, Shaoxing 312000, China;Physics Department, Zhejiang University, Hangzhou 310027, China; (2)Physics Department, Zhejiang University, Hangzhou 310027, China
  • 收稿日期:2008-03-04 修回日期:2008-06-09 出版日期:2009-01-20 发布日期:2009-01-20
  • 基金资助:
    Project supported by National Natural Science Foundation of China (Grant Nos 60506019 and 10674118).

Density functional theory calculations of tetracene on low index surfaces of copper crystal

Dou Wei-Dong(窦卫东)a)b)†, Zhang Han-Jie(张寒洁)b), and Bao Shi-Ning(鲍世宁)b)   

  1. a Department of Physics, Shaoxing College of Arts and Science, Shaoxing 312000, China;b Physics Department, Zhejiang University, Hangzhou 310027, China
  • Received:2008-03-04 Revised:2008-06-09 Online:2009-01-20 Published:2009-01-20
  • Supported by:
    Project supported by National Natural Science Foundation of China (Grant Nos 60506019 and 10674118).

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摘要： This paper carries out the density functional theory calculations to study the adsorbate--substrate interaction between tetracene and Cu substrates (Cu (110) and Cu (100) surface). On each of the surfaces, two kinds of geometry are calculated, namely `flat-lying' mode and `upright standing' mode. For `flat-lying' geometry, the molecule is found to be aligned with its longer molecular axis along close-packed direction of the substrate surfaces. For `upright standing' geometry, the long axis of tetracene is found to be parallel to the surface normal of the substrate on Cu (110) surface. However, tetracene appears as `tilted' mode on Cu (100) surface. Structures with `flat-lying' mode have much larger adsorption energy and charge transfer upon adsorption than that with `upright standing' mode, indicating the preference of `flat-lying' geometry on both Cu (110) and Cu (100) surface.

Abstract: This paper carries out the density functional theory calculations to study the adsorbate--substrate interaction between tetracene and Cu substrates (Cu (110) and Cu (100) surface). On each of the surfaces, two kinds of geometry are calculated, namely 'flat-lying' mode and 'upright standing' mode. For 'flat-lying' geometry, the molecule is found to be aligned with its longer molecular axis along close-packed direction of the substrate surfaces. For 'upright standing' geometry, the long axis of tetracene is found to be parallel to the surface normal of the substrate on Cu (110) surface. However, tetracene appears as 'tilted' mode on Cu (100) surface. Structures with 'flat-lying' mode have much larger adsorption energy and charge transfer upon adsorption than that with 'upright standing' mode, indicating the preference of 'flat-lying' geometry on both Cu (110) and Cu (100) surface.

Key words: density functional theory, adsorbed geometry, adsorption energy, density of state

中图分类号:  (Adsorption kinetics ?)

  • 68.43.Mn
68.47.De (Metallic surfaces) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 73.20.At (Surface states, band structure, electron density of states)