Ab Initio Study of Hydrogen Desorption from Hydrogenated Diamond (100) Surface
By means of the density functional theory on the basis of generalized gradient approximation, the reaction paths of the dehydrogenation from the diamond (100) surface was deduced due to the reaction heat. Moreover, the most stable structure of the hydride diamond (100) surface was obtained. The results indicate that the dehydrogenation is easier to take place at the same C-C dimer and forms the parallel geometries. The parallel 1×1:1.5H, 2×1:H and parallel 2×1:0.5H are the intermediate products during the hydrogen desorption process, while, 2×1:H is the most stable structure of the hydride diamond (100) surfaces. The calculated reaction heat is in accordance with the experimental results.
Chunli BAI, Sishen XIE, Xing ZHU
F. B. Liu et al., "Ab Initio Study of Hydrogen Desorption from Hydrogenated Diamond (100) Surface", Solid State Phenomena, Vols. 121-123, pp. 1119-1124, 2007