Single Molecule Junctions: A Laboratory for Chemistry, Mechanics and Bond Rupture

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Simultaneous measurement [1] of junction conductance and sustained force in single molecule junctions bridging metal electrodes provides a powerful tool in the quantitative study of the character of molecule-metal bonds. In this talk I will discuss three topics. First, I will describe chemical trends in link bond strength based on experiments and Density Functional Theory based calculations. Second, I will focus on the specific case of pyridine-linked junctions. Bond rupture from the high conductance junction structure shows a requires a force that exceeds the rupture force of gold point contacts and clearly indicates the role of additional forces, beyond the ... continued below

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S., Hybertsen M. July 8, 2013.

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Description

Simultaneous measurement [1] of junction conductance and sustained force in single molecule junctions bridging metal electrodes provides a powerful tool in the quantitative study of the character of molecule-metal bonds. In this talk I will discuss three topics. First, I will describe chemical trends in link bond strength based on experiments and Density Functional Theory based calculations. Second, I will focus on the specific case of pyridine-linked junctions. Bond rupture from the high conductance junction structure shows a requires a force that exceeds the rupture force of gold point contacts and clearly indicates the role of additional forces, beyond the specific N-Au donor acceptor bond. DFT-D2 calculations with empirical addition of dispersion interactions illustrates the interplay between the donor-acceptor bonding and the non-specific van der Waals interactions between the pyridine rings and Au asperities. Third, I will describe recent efforts to characterize the diversity of junction structures realized in break-junction experiments with suitable models for the potential surfaces that are observed. [1] Venkataraman Group, Columbia University.

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  • Telluride Science research Center; Telluride, CO; 20130708 through 20130712

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  • Report No.: BNL--100949-2013-CP
  • Grant Number: DE-AC02-98CH10886
  • Office of Scientific & Technical Information Report Number: 1087061
  • Archival Resource Key: ark:/67531/metadc839019

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  • July 8, 2013

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  • May 19, 2016, 9:45 a.m.

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  • July 21, 2016, 6:20 p.m.

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S., Hybertsen M. Single Molecule Junctions: A Laboratory for Chemistry, Mechanics and Bond Rupture, article, July 8, 2013; United States. (digital.library.unt.edu/ark:/67531/metadc839019/: accessed October 20, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.