Chemisorption of small fullerenes Cn (n=28, 32, 36, 40, 44, 48, 60) on the Si(001)-c(2×1) surface
作者： Shujuan Yao , Chenggang Zhou , Bo Han , Ting Fan , Jinping Wu
DOI: 10.1103/PHYSREVB.79.155304
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摘要: We present a systematic first-principles study using density-functional theory on chemisorption of small fullerenes Cn (n=28,32,36,40,44,48,60) the Si(001)-c(2×1) reconstructed surface. The most stable adsorption structures were identified and size-dependent strength was calculated. Detailed analysis geometric electronic indicates that can be strongly anchored substrate.Unlike unsaturated organic molecules Si surfaces, where top dimers reported to favored, trench channel two adjacent dimer sites found energetically preferred binding for fullerenes. Our results indicate is largely determined by local curvature fullerene near sites, fitness between stability structures. In addition, charge transfer from substrate relatively due highly covalent nature C-Si bonds formed upon chemisorption.
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