Physics – Condensed Matter – Materials Science
Scientific paper
2010-11-15
Surface Science (2011) 605, 1489-1496
Physics
Condensed Matter
Materials Science
submitted to Surface Science
Scientific paper
10.1016/j.susc.2011.05.019
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 $= 3.8\times10^{15}$cm$^{-2}$) 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 $\alpha = 1.0$ K/s were quite close to experimental measurements. The effect of the interaction between hydrogen dimers on their thermodynamic and kinetic properties were analyzed in detail.
Guo Ling Ju
Huang Liang Feng
li Yong Gang
Ni Mei Yan
Zeng Zhi
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