The thermodynamic and kinetic properties of hydrogen dimers on graphene |
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Authors: | Liang Feng Huang Mei Yan Ni Yong Gang Li Wang Huai Zhou Xiao Hong Zheng Ling Ju Guo Zhi Zeng |
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Institution: | 1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, China;2. School of Electronic Science and Applied Physics, Hefei University of Technology, Hefei 230009, China |
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Abstract: | The thermodynamic and kinetic properties of hydrogen adatoms on graphene are important to the materials and devices based on hydrogenated graphene. Hydrogen dimers on graphene with coverages varying from 0.040 to 0.111 ML (1.0 ML = 3.8 × 1015cm? 2) were considered in this report. The thermodynamic and kinetic properties of H, D and T dimers were studied by ab initio simulations. The vibrational zero-point energy corrections were found to be not negligible in kinetics, varying from 0.038 (0.028, 0.017) to 0.257 (0.187, 0.157) eV for H (D, T) dimers. The isotope effect exhibits as that the kinetic mobility of a hydrogen dimer decreases with increasing the hydrogen mass. The simulated thermal desorption spectra with the heating rate α = 1.0 K/s were quite close to experimental measurements. The effect of the interaction between hydrogen dimers on their thermodynamic and kinetic properties was analyzed in detail. |
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