Session Z18: Surfaces and Adsorption II

11:15 AM–2:15 PM, Friday, March 20, 2009
Room: 319

Sponsoring Unit: DPOLY
Chair: Elaine Zhu, University of Notre Dame

Abstract ID: BAPS.2009.MAR.Z18.4

Abstract: Z18.00004 : First Principles study of the formation of molecular junctions: benzenethiolate on Au (111)

11:51 AM–12:03 PM

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Authors:

  Yongduo Liu
  Vidvuds Ozolins

We perform density functional calculations to study the formation mechanism of benzenethiolate molecular junctions on the Au (111) surface. Specifically, we investigate the geometry change and the mechanical properties of the metal-molecule contact when it is under stretching. It is found that by pulling up the thiolate molecule from Au (111), one Au surface atom can be converted to an adatom. And moreover, if the stretching is continued, another Au atom would successively be pulled up to form a two-atom bridge between the Au (111) and the sulfur end group. Based on these findings, we propose a mechanism to the formation of pyramidal molecular junctions: benzenethiolate on Au (111).

To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2009.MAR.Z18.4