Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

doi:10.1088/1674-1056/20/5/056801

中国物理B ›› 2011, Vol. 20 ›› Issue (5): 56801-056801.doi: 10.1088/1674-1056/20/5/056801

Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

唐亚楠¹, 戴雅薇¹, 李艳慧¹, 赵建华¹, 赵宝¹, 杨宗献¹, 戴宪起²

(1)Physics Department, Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China; (2)Physics Department, Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China;Physics Department, Zhengzhou Normal University, Zhengzhou 450044, China

收稿日期:2010-08-22 修回日期:2010-12-09 出版日期:2011-05-15 发布日期:2011-05-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 60476047), the Henan Science and Technology Innovation Talent Support Program, China (Grant No. 2008HASTIT030), and the Innovation Scientists and Technicians Troop Constructi

Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

Dai Xian-Qi(戴宪起)^a)b)†, Tang Ya-Nan(唐亚楠)^a)‡, Dai Ya-Wei(戴雅薇)^a), Li Yan-Hui(李艳慧)^a), Zhao Jian-Hua(赵建华)^a), Zhao Bao(赵宝)^a), and Yang Zong-Xian(杨宗献)^a)

^a Physics Department, Henan Key Laboratory of Photovoltaic Materials, Henan Normal University, Xinxiang 453007, China; ^b Physics Department, Zhengzhou Normal University, Zhengzhou 450044, China

Received:2010-08-22 Revised:2010-12-09 Online:2011-05-15 Published:2011-05-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 60476047), the Henan Science and Technology Innovation Talent Support Program, China (Grant No. 2008HASTIT030), and the Innovation Scientists and Technicians Troop Construction Projects of Henan Province, China (Grant No. 104200510014).

摘要/Abstract

摘要： The structures of Pt clusters on nitrogen-, boron-, silicon- doped graphenes are theoretically studied using density-functional theory. These dopants (nitrogen, boron and silicon) each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene. All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen- and boron-doped graphenes. The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the planar surface of doped-graphene.

关键词: first-principles, doping, clusters structure, graphene

Abstract: The structures of Pt clusters on nitrogen-, boron-, silicon- doped graphenes are theoretically studied using density-functional theory. These dopants (nitrogen, boron and silicon) each do not induce a local curvature in the graphene and the doped graphenes all retain their planar form. The formation energy of the silicon-graphene system is lower than those of the nitrogen-, boron-doped graphenes, indicating that the silicon atom is easier to incorporate into the graphene. All the substitutional impurities enhance the interaction between the Pt atom and the graphene. The adsorption energy of a Pt adsorbed on the silicon-doped graphene is much higher than those on the nitrogen- and boron-doped graphenes. The doped silicon atom can provide more charges to enhance the Pt-graphene interaction and the formation of Pt clusters each with a large size. The stable structures of Pt clusters on the doped-graphenes are dimeric, triangle and tetrahedron with the increase of the Pt coverage. Of all the studied structures, the tetrahedron is the most stable cluster which has the least influence on the planar surface of doped-graphene.

Key words: first-principles, doping, clusters structure, graphene

中图分类号: (Solid surfaces and solid-solid interfaces: structure and energetics)

68.35.-p

68.37.-d (Microscopy of surfaces, interfaces, and thin films) 68.43.-h (Chemisorption/physisorption: adsorbates on surfaces) 68.55.-a (Thin film structure and morphology)

戴宪起, 唐亚楠, 戴雅薇, 李艳慧, 赵建华, 赵宝, 杨宗献. Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study[J]. 中国物理B, 2011, 20(5): 56801-056801.

Dai Xian-Qi(戴宪起), Tang Ya-Nan(唐亚楠), Dai Ya-Wei(戴雅薇), Li Yan-Hui(李艳慧), Zhao Jian-Hua(赵建华), Zhao Bao(赵宝), and Yang Zong-Xian(杨宗献). Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study[J]. Chin. Phys. B, 2011, 20(5): 56801-056801.

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Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

Structures of Pt clusters on graphene doped with nitrogen, boron, and silicon: a theoretical study

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