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Study of ammonia molecule adsorbing on diamond (1 0 0) surface

โœ Scribed by Yandong Ma; Hao Jin; Ying Dai; Baibiao Huang


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
649 KB
Volume
256
Category
Article
ISSN
0169-4332

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โœฆ Synopsis


In the present work, the diamond (1 0 0) surface is simulated by using a (2 ร‚ 1) supercell (Fig. ), which includes a slab consisting of 10 carbon layers with two C atoms per plane, plus


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โœ Run Long; Ying Dai; Meng Guo ๐Ÿ“‚ Article ๐Ÿ“… 2008 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 381 KB

Ab initio density functional theory (DFT) was employed to study reconstructions of diamond (1 0 0) surfaces in the presence of hydrogen, oxygen and hydroxyl. Clean and (2 ร‚ 1):1H surfaces are taken as reference. The properties of oxidization diamond surfaces with several adsorption structures, namel