Adhesion and Diffusion of Zinc-Phthalocyanines on the ZnO (101虆0) Surface

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• 作者：Claudio Melis ; Luciano Colombo ; Alessandro Mattoni
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：September 22, 2011
• 年：2011
• 卷：115
• 期：37
• 页码：18208-18212
• 全文大小：795K
• 年卷期：v.115,no.37(September 22, 2011)
• ISSN：1932-7455

文摘

We study the adhesion and the diffusion of single zinc-phthalocyanine (ZnPc) molecules on a ZnO (101虆0) surface by means of model potential molecular dynamics. We find that the molecule is easily adsorbed on the surface, and we identify the ZnPc adsorption sites. The diffusion at room temperature is studied by metadynamics. We find that the molecule is able to diffuse by hopping between the surface dimer rows along the [010] crystallographic direction with a free energy barrier as small as 0.4 eV. At temperatures T > 700 K, a different mechanism is found with large diffusion paths along the surface trench grooves.