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Volumn 81, Issue 7, 2010, Pages

First-principles study of 1,4-butanedithiol molecules and radicals adsorbed on unreconstructed Au(111) and Au(100)

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EID: 77954885258     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.075409     Document Type: Article
Times cited : (10)

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    • The compressed Au (111) (1 × 1) model surface is calculated in a rectangular (4 × 2 √ 3) surface unit cell using a plane-wave cutoff energy of 340 eV, 16 special k points in the complete first Brillouin zone, and a slab comprising four Au layers.


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