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)
a Department of Physics, Shaoxing College of Arts and Science, Shaoxing 312000, China;b Physics Department, Zhejiang University, Hangzhou 310027, China
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.
Received: 04 March 2008
Revised: 09 June 2008
Accepted manuscript online:
(Surface states, band structure, electron density of states)
Fund: Project supported by National
Natural Science Foundation of China (Grant Nos 60506019 and
10674118).
Cite this article:
Dou Wei-Dong(窦卫东), Zhang Han-Jie(张寒洁), and Bao Shi-Ning(鲍世宁) Density functional theory calculations of tetracene on low index surfaces of copper crystal 2009 Chin. Phys. B 18 344
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