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

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

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 36801-036801.doi: 10.1088/1674-1056/21/3/036801

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

张余洋,杜世萱,高鸿钧

收稿日期:2011-10-28 修回日期:2011-11-09 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: 杜世萱,sxdu@iphy.ac.cn E-mail:sxdu@iphy.ac.cn

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

Zhang Yu-Yang(张余洋), Du Shi-Xuan(杜世萱)^†, and Gao Hong-Jun(高鸿钧)

Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China

Received:2011-10-28 Revised:2011-11-09 Online:2012-02-15 Published:2012-02-15
Contact: Du Shi-Xuan,sxdu@iphy.ac.cn E-mail:sxdu@iphy.ac.cn
Supported by:
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.

摘要/Abstract

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.

Key words: coronene/Ru(0001) interface, surface adsorption, phonon calculation, first-principles calculation

中图分类号: (Ab initio calculations of adsorbate structure and reactions)

68.43.Bc

68.35.Ja (Surface and interface dynamics and vibrations) 68.43.Fg (Adsorbate structure (binding sites, geometry))

张余洋,杜世萱,高鸿钧. [J]. 中国物理B, 2012, 21(3): 36801-036801.

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[J]. Chin. Phys. B, 2012, 21(3): 36801-036801.

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

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