Chemisorption of cis-2-butene-1,4-diol on Si(100): A theoretical investigation

The adsorption structures of cis-2-butene-1,4-diol (C ₄H ₈O ₂) on a Si(100) surface were investigated using density functional theory (DFT) calculations. The most stable configuration involves the adsorbed cis-2-butene-1,4-diol molecule with dissociated H forming a bridged structure between two surface Si atoms through dual O-Si bonding. The corresponding simulated images were able to explain previously reported experimental observations. The two stable bridged structures, either on-top or end-bridged, produced STM images consistent with the experimentally identified features.