Structural stability of hydrogenated (100) surface of cubic boron nitride in comparison with diamond

Abstract

In view of (1×1):2H dihydride/(2×1):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 B52N42H80−2n(10−), N52B42H80−2n(10+), and C94H80−2n, 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 {111} faces and one (100). The (100)N of cBN was found unique because of the great stability as (1×1):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 (2×1):H monohydride phase as much as hydrogenated (100) of diamond does.