Abstract
A novel chain structure made of gold adatoms and gold–thiolate complexes on Au(1 1 1) is predicted here by first principles density functional theory. In this structure, the CH 3S–Au–SCH 3 complexes are parallel to each other and linked together by interactions between Au adatoms and Au atoms in the complexes as well as by bonding between the Au adatoms and the CH 3S– groups in the CH 3S–Au–SCH 3 complexes. This new structure is compared with previously proposed gold–thiolate polymers on Au(1 1 1) and found to be energetically competitive with previous models at both low and high coverages.
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