Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations

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	Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations
	Ma, J ; Michaelides, A ; Alfe, D
刊名	JOURNAL OF CHEMICAL PHYSICS
	2011
卷号	134 期号:13
关键词	DENSITY-FUNCTIONAL-THEORY AUGMENTED-WAVE METHOD GRAPHITE SURFACE PSEUDOPOTENTIALS SIMULATIONS ATOMS
ISSN号	0021-9606
通讯作者	Ma, J: Chinese Acad Sci, Inst Phys, POB 603, Beijing 100190, Peoples R China.
中文摘要	Quantum Monte Carlo calculations with the diffusion Monte Carlo (DMC) method have been used to compute the binding energy curves of hydrogen on benzene, coronene, and graphene. The DMC results on benzene agree with both Moller-Plessett second order perturbation theory (MP2) and coupled cluster with singles, doubles, and perturbative triples [CCSD(T)] calculations, giving an adsorption energy of similar to 25 meV. For coronene, DMC agrees well with MP2, giving an adsorption energy of similar to 40 meV. For physisorbed hydrogen on graphene, DMC predicts a very small adsorption energy of only 5 +/- 5 meV. Density functional theory (DFT) calculations with various exchange-correlation functionals, including van der Waals corrected functionals, predict a wide range of binding energies on all three systems. The present DMC results are a step toward filling the gap in accurate benchmark data on weakly bound systems. These results can help us to understand the performance of current DFT based methods, and may aid in the development of improved approaches. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3569134]
收录类别	SCI
资助信息	Office of Science of the Department of Energy [DE-AC05-00OR22725]; EPSRC; European Research Council
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/34238]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	Ma, J,Michaelides, A,Alfe, D. Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(13).
APA	Ma, J,Michaelides, A,&Alfe, D.(2011).Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations.JOURNAL OF CHEMICAL PHYSICS,134(13).
MLA	Ma, J,et al."Binding of hydrogen on benzene, coronene, and graphene from quantum Monte Carlo calculations".JOURNAL OF CHEMICAL PHYSICS 134.13(2011).