Abstract
Stable structures of Al clusters grown on completely or incompletely H-terminated diamond (111) surfaces have been determined by first principles quantum chemical calculations. When Al atoms are deposited on the completely H-terminated diamond surface, planar stable structures are possibly formed as well as nonplanar ones. On the other hand, only nonplanar type Al clusters are grown on the partly H-removed surface losing three H atoms from the complete H-termination, and those nonplanar Al clusters have the structure of a single Al crystal. The result suggests the possibility of an epitaxial growth of Al metals on the diamond (111) substrate.
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