Ab initio DFT study of the adsorption of thiol molecules on Au nanoparticles

ORAL

Abstract

Recent studies have shown that the Au nanoparticle surface has a strong binding affinity towards thiols, in which the thiol--Au interface allows the surface conjugation of various peptides, proteins, and DNA. Notwithstanding the interaction between Au--Au and thiol--Au are still under debate mainly because of the difficulty to consider a sufficient number of Au-molecule configurations, the large-scale atomistic simulations have been based on old ab initio DFT data, while the process of adsorption have not been completely understood or properly taken into account. In this work the adsorption of methyl-thiol molecules on Au55 gold clusters is investigated by performing density functional theory (DFT) calculations within the generalized gradient approximation (GGA) with the SIESTA code. Different conformations of methyl-thiol-Au55 systems were treated founding that the methyl-thiol molecule prefers to be adsorbed on the Top and Bridge sites, which are energetically more favorable for the adsorption. These results will provide valuable information regarding the fundamental interactions and behavior of methyl-thiol passivated Au nanoparticles.

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Authors

  • Hector Barron

    UTSA

  • Lucas Fernandez-Seivane

    UTSA

  • Allan Headley

    Texas A\&M, Sam Houston State University, Southern Methodist University, Dept of Physics, Texas Tech University, Depts of Cell Physiology and Molecular Biophysics, Texas Tech University HSC, Texas Tech University, Lee College, Texas A\&M University, Texas A\&M Univ.-Commerce, University of North Texas, Texas A\&M University and Princeton University, Princeton University, The University of North Texas, University of Texas at Austin, Center for High Energy Density Science, University of Texas at Austin, Institute for Fusion Studies, University of Texas at Austin, UT Arlington, Stephen F. Austin State University, Texas A&M University--Commerce, University of Texas at Dallas, University of Texas at El Paso, Department of Physics, The University of Texas at Dallas, Department of Physics and Astronomy, Francis Marion University, University of Texas at Brownsville, Texas State University--San Marcos, UTSA, Northwestern University, Rice University, Abilene Christian University, Texas Southern University, Department of Physics, Southern Methodist University, Dallas, Texas A\&M University Cyclotron Institute, Sciprint.org, University of Texas MD Anderson Cancer Center, University of Texas at San Antonio, Paschal High School, Fort Worth, TX, Department d'Enginyeria Electronica, Universitat Autonoma de Barcelona, Department of Physics, Texas State University at San Marcos, Texas State University at San Marcos, Angelo State University, Texas State University-San Marcos, Department of Surgery, The University of Texas Southwestern Medical Center, Dallas, TX 75390, Department of Medicine, Baylor College of Medicine, Department of Bioengineering, Rice University, Department of Physics and Astronomy, Rice University, Department of Surgery, University of Texas Southwestern Medical Center, University of Texas at Dallas, Physics, Viginia State University, Jefferson Laboratory, Trinity University, LIGO, UTB-TSC, Mount Holyoke College, Texas A&M University, Electrical and Computer Engineering, TAMU, American Institute of Physics, University of Texas at Arlington, Texas Christian University, Fort Worth, TX, University of Pennsylvania, Philadelphia, PA, University of Missouri-Columbia, Columbia, MO, Paine College, Augusta, GA, Univ. of Edinburgh, INFN-LNS, INFN LNS CATANIA ITALY, Arkansas Technical University, AR, USA, Cyclotron Institute Texas A\&M University College Station Usa, and Heather Galloway, Texas State University--San Marcos

  • Allan Headley

    Texas A\&M, Sam Houston State University, Southern Methodist University, Dept of Physics, Texas Tech University, Depts of Cell Physiology and Molecular Biophysics, Texas Tech University HSC, Texas Tech University, Lee College, Texas A\&M University, Texas A\&M Univ.-Commerce, University of North Texas, Texas A\&M University and Princeton University, Princeton University, The University of North Texas, University of Texas at Austin, Center for High Energy Density Science, University of Texas at Austin, Institute for Fusion Studies, University of Texas at Austin, UT Arlington, Stephen F. Austin State University, Texas A&M University--Commerce, University of Texas at Dallas, University of Texas at El Paso, Department of Physics, The University of Texas at Dallas, Department of Physics and Astronomy, Francis Marion University, University of Texas at Brownsville, Texas State University--San Marcos, UTSA, Northwestern University, Rice University, Abilene Christian University, Texas Southern University, Department of Physics, Southern Methodist University, Dallas, Texas A\&M University Cyclotron Institute, Sciprint.org, University of Texas MD Anderson Cancer Center, University of Texas at San Antonio, Paschal High School, Fort Worth, TX, Department d'Enginyeria Electronica, Universitat Autonoma de Barcelona, Department of Physics, Texas State University at San Marcos, Texas State University at San Marcos, Angelo State University, Texas State University-San Marcos, Department of Surgery, The University of Texas Southwestern Medical Center, Dallas, TX 75390, Department of Medicine, Baylor College of Medicine, Department of Bioengineering, Rice University, Department of Physics and Astronomy, Rice University, Department of Surgery, University of Texas Southwestern Medical Center, University of Texas at Dallas, Physics, Viginia State University, Jefferson Laboratory, Trinity University, LIGO, UTB-TSC, Mount Holyoke College, Texas A&M University, Electrical and Computer Engineering, TAMU, American Institute of Physics, University of Texas at Arlington, Texas Christian University, Fort Worth, TX, University of Pennsylvania, Philadelphia, PA, University of Missouri-Columbia, Columbia, MO, Paine College, Augusta, GA, Univ. of Edinburgh, INFN-LNS, INFN LNS CATANIA ITALY, Arkansas Technical University, AR, USA, Cyclotron Institute Texas A\&M University College Station Usa, and Heather Galloway, Texas State University--San Marcos

  • Xochitl Lopez-Lozano

    UTSA