Hydrogen chemisorption on a boron-terminated diamond (100) surface: an ab initio study

Abstract

Ab initio molecular orbital theory and an atomic cluster model are used to study the structures and energetics of a boron-terminated diamond (100) surface, and hydrogen chemisorption on this surface. A 2×1 B–B dimer reconstruction is shown for the boron-terminated C(100) surface and the strength of B–B dimer bond is found to be stronger than that of a π bond in the CC dimer of a clean C(100)2×1 surface. Chemisorption of hydrogens on the boron-terminated C(100)2×1 surface breaks the surface B–B dimer bonds without activation energy which is in contrast to that on the clean C(100)2×1 surface. The strength of a B–H bond on the boron-terminated C(100) surface is found to be weaker than that of a C–H bond on the clean C(100) surface and so is the dehydrogenation energy.