ISSN:
1662-9779
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Physics
Notes:
By means of the density functional theory on the basis of generalized gradientapproximation, the reaction paths of the dehydrogenation from the diamond (100) surface wasdeduced 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 sameC-C dimer and forms the parallel geometries. The parallel 1×1:1.5H, 2×1:H and parallel 2×1:0.5Hare the intermediate products during the hydrogen desorption process, while, 2×1:H is the moststable structure of the hydride diamond (100) surfaces. The calculated reaction heat is in accordancewith the experimental results
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/23/transtech_doi~10.4028%252Fwww.scientific.net%252FSSP.121-123.1119.pdf
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