Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

Allen, Darnel J.; Archibald, Wayne E.; Harper, John A.; Saputo, John C.; Torres, Daniel

doi:10.1155/2016/6080343

Title: Density Functional Investigation of the Inclusion of Gold Clusters on a CH ₃ S Self-Assembled Lattice on Au(111)

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Abstract

We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH ₃ S self-assembled lattice. We compute CH ₃ S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH ₃ S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH ₃ S-Au-SCH ₃ species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH ₃ S-Aumore » interface.« less

Authors:

Allen, Darnel J. ^[1];

^[1]; Harper, John A. ^[2]; Saputo, John C. ^[2];

^[2]

College of Science and Mathematics, University of the Virgin Islands, St. Thomas, VI, USA
Department of Science, BMCC/CUNY, New York, NY 10007, USA

Publication Date:: Fri Jan 01 00:00:00 EST 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1329088

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Published Article

Journal Name:: Advances in Chemistry

Additional Journal Information:: Journal Name: Advances in Chemistry Journal Volume: 2016; Journal ID: ISSN 2356-6612

Publisher:: Hindawi Publishing Corporation

Country of Publication:: Country unknown/Code not available

Language:: English

Citation Formats


                    Allen, Darnel J., Archibald, Wayne E., Harper, John A., Saputo, John C., and Torres, Daniel. Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111).  Country unknown/Code not available: N. p., 2016. 
Web.  doi:10.1155/2016/6080343.

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                    Allen, Darnel J., Archibald, Wayne E., Harper, John A., Saputo, John C., & Torres, Daniel. Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111).  Country unknown/Code not available.  https://doi.org/10.1155/2016/6080343

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                    Allen, Darnel J., Archibald, Wayne E., Harper, John A., Saputo, John C., and Torres, Daniel. Fri .  
"Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)".  Country unknown/Code not available.  https://doi.org/10.1155/2016/6080343.

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@article{osti_1329088,

  title        = {Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)},

  author       = {Allen, Darnel J. and Archibald, Wayne E. and Harper, John A. and Saputo, John C. and Torres, Daniel},

  abstractNote = {We employ first-principles density functional theoretical calculations to address the inclusion of gold (Au) clusters in a well-packed CH 3 S self-assembled lattice. We compute CH 3 S adsorption energies to quantify the energetic stability of the self-assembly and gold adsorption and dissolution energies to characterize the structural stability of a series of Au clusters adsorbed at the SAM-Au interface. Our results indicate that the inclusion of Au clusters with less than four Au atoms in the SAM-Au interface enhances the binding of CH 3 S species. In contrast, larger Au clusters destabilize the self-assembly. We attribute this effect to the low-coordinated gold atoms in the cluster. For small clusters, these low-coordinated sites have significantly different electronic properties compared to larger islands, which makes the binding with the self-assembly energetically more favorable. Our results further indicate that Au clusters in the SAM-Au interface are thermodynamically unstable and they will tend to dissolve, producing Au adatoms incorporated in the self-assembly in the form of CH 3 S-Au-SCH 3 species. This is due to the strong S-Au bond which stabilizes single Au adatoms in the self-assembly. Our results provide solid insight into the impact of adatom islands at the CH 3 S-Au interface.},

  doi          = {10.1155/2016/6080343},

  journal      = {Advances in Chemistry},

  number       = ,

  volume       = 2016,

  place        = {Country unknown/Code not available},

  year         = {Fri Jan 01 00:00:00 EST 2016},

  month        = {Fri Jan 01 00:00:00 EST 2016}

}

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Title: Density Functional Investigation of the Inclusion of Gold Clusters on a CH 3 S Self-Assembled Lattice on Au(111)

Abstract

Citation Formats

Title: Density Functional Investigation of the Inclusion of Gold Clusters on a CH ₃ S Self-Assembled Lattice on Au(111)