Metallic nature of metal-molecule interface formed by Au-Se bonds

Scanning tunneling microscopy (STM) images revealed that the adsorbate structure of a monolayer film of benzeneselenolate molecules on gold is represented by the Au(111) 2 root 7 x root 3 herringbone structure. The adsorbate structure that is obtained by STM measurements matches the optimized structure that is obtained by first-principles calculations. First-principles calculations of the gold-benzeneselenolate interface revealed that electronic states near the Fermi level were formed from the highest occupied molecular orbital of the isolated benzeneselenolate molecules and suggested that electron transfer and electron transport easily occur across the metal-molecule interface that is formed by Au-Se bonds. We propose that this metal-molecule interface is useful for fabricating molecular devices.