| Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study |
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| 引用本文： | 张余洋,杜世萱,高鸿钧.Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study[J].中国物理 B,2012(3):335-340. |
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| 作者姓名： | 张余洋 杜世萱 高鸿钧 |
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| 作者单位： | Institute of Physics,Chinese Academy of Sciences |
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| 基金项目： | 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. |
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| 摘 要： | 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.
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| 关 键 词： | coronene/Ru(0001) interface surface adsorption phonon calculation first-principles calculation |
Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study |
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| Zhang Yu-Yang,Du Shi-Xuan ,and Gao Hong-Jun.Electronic structures and coronene on Ru（0001）： vibrational properties of first-principles study[J].Chinese Physics B,2012(3):335-340. |
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| Authors: | Zhang Yu-Yang Du Shi-Xuan and Gao Hong-Jun |
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| Affiliation: | Institute of Physics,Chinese Academy of Sciences,Beijing 100190,China |
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| 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. |
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| Keywords: | coronene/Ru（0001） interface surface adsorption phonon calculation first-principles calculation |
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