Self-assembled monolayers formed by alkanedithioic acids are structurally more ordered and bind stronger to Au(111) surface than those formed by alkanethiols. The possible binding sites and the strength of Au-S bond in alkanedithioic acid monolayers are evaluated by density functional theory calculations. The effect of adsorbate coverage on preferred binding sites and surface-headgroup binding strength is examined also. The difference in preferred binding sites of chemisorbed alkanedithioic acids and alkanethiols is discussed and binding patterns in line with STM results are proposed.
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