Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study

doi:10.1088/1674-1056/21/3/036801

Abstract We calculate the configurations, electronic structures, vibrational properties at the coronene/Ru(0001) interface, and adsorption of a single Pt atom on coronene/Ru(0001) based on density functional theory calculations. The geometric structures and electronic structures of the coronene on Ru(0001) are compared with those of the graphene/Ru(0001). The results show that the coronene/Ru(0001) can be a simplified model system used to describe the interaction between graphene and ruthenium. Further calculations of the vibrational properties of coronene molecule adsorbed on Ru(0001) suggest that the phonon properties of differently corrugated regions of graphene on Ru(0001) are different. This model system is also used to investigate the selective adsorption of Pt atoms on graphene/Ru(0001). The configurations of Pt on coronene/Ru(0001) with the lowest binding energy give clues to explain the experimental observation that a Pt cluster selectively adsorbs on the second highest regions of graphene/Ru(0001). This work provides a simple model for understanding the adsorption properties and vibrational properties of graphene on Ru(0001) substrate.

Keywords: coronene/Ru(0001) interface surface adsorption phonon calculation first-principles calculation

Received: 28 October 2011
Revised: 09 November 2011
Accepted manuscript online:

PACS:	68.43.Bc	(Ab initio calculations of adsorbate structure and reactions)
	68.35.Ja	(Surface and interface dynamics and vibrations)
	68.43.Fg	(Adsorbate structure (binding sites, geometry))

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 10874219), the National Basic Research Program of China (Grant Nos. 2011CB921702 and 2011CB808401), and the Shanghai Supercomputing Center, China.

Corresponding Authors: Du Shi-Xuan,sxdu@iphy.ac.cn
E-mail: sxdu@iphy.ac.cn

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Zhang Yu-Yang(张余洋), Du Shi-Xuan(杜世萱), and Gao Hong-Jun(高鸿钧) Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study 2012 Chin. Phys. B 21 036801

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Electronic structures and vibrational properties of coronene on Ru(0001): first-principles study

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