Structural stability of hydrogenated (100) surface of cubic boron nitride in comparison with diamond
- National Institute for Research in Inorganic Materials, 1-1 Namiki, Tsukuba, Ibaraki 305 (Japan)
- Materials Research Laboratory, Pennsylvania State University, University Park, Pennsylvania 16802-4801 (United States)
- Hosei University, College of Engineering, Department of Materials Science 3-7-2 Kajinomachi, Koganei, Tokyo 184 (Japan)
In view of (1{times}1):2H dihydride/(2{times}1):H monohydride reconstruction, structural stability of (100) surfaces of both cBN and diamond was comparatively investigated by semiempirical molecular orbital methods using isoelectronic clusters of B{sub 52}N{sub 42}H{sub 80{minus}2n}{sup (10{minus})}, N{sub 52}B{sub 42}H{sub 80{minus}2n}{sup (10+)}, and C{sub 94}H{sub 80{minus}2n}, to model (100)B and (100)N of cBN, and diamond surface, respectively, where n=0, 1, 2, or 3. The n denotes the number of monohydride dimers formed. These clusters were nanometer-sized pyramidal crystallites bound by four of {l_brace}111{r_brace} faces and one (100). The (100)N of cBN was found unique because of the great stability as (1{times}1):2H dihydride phase, which retains the bulk structure truncated at the surface without reconstruction and is expected to be chemically inert. This passivation seems to be related to the difficulty in chemical vapor deposition of high quality cBN. The (100)B of cBN was predicted to stabilize as (2{times}1):H monohydride phase as much as hydrogenated (100) of diamond does. {copyright} {ital 1997 American Institute of Physics.}
- OSTI ID:
- 530015
- Journal Information:
- Journal of Applied Physics, Vol. 81, Issue 12; Other Information: PBD: Jun 1997
- Country of Publication:
- United States
- Language:
- English
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