科研之友
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摘要
We have investigated the structures and stability of two dimensional (2D) Hf clusters on Ir(1 1 1) surface as the initial stage of hafnene growth using first principles density functional theory (DFT) with the generalized gradient approximation. The study reveals that the Ir supported Hf clusters of n hexagonal rings prefer a nearly flat honeycomb structure, with the exception of n = 1. The 2D Hf clusters, unlike to that of free-standing hafnene monolayer, exhibits no magnetic property mainly due to strong hybridization with the Ir(1 1 1) surface. A thorough investigation has also identifies the most stable structures and corresponding physical properties of free standing Hf-N (N <= 24) clusters.
