Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

doi:10.1016/j.susc.2017.11.013

Title: Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

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Authors:: Malone, Walter; Matos, Jeronimo; Kara, Abdelkader

Publication Date:: 2018-03-01

Sponsoring Org.:: USDOE

OSTI Identifier:: 1549117

Grant/Contract Number:: FG02-11ER16243; SC0007045

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Surface Science

Additional Journal Information:: Journal Name: Surface Science Journal Volume: 669 Journal Issue: C; Journal ID: ISSN 0039-6028

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

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                    Malone, Walter, Matos, Jeronimo, and Kara, Abdelkader. Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects.  Netherlands: N. p., 2018. 
        Web.  doi:10.1016/j.susc.2017.11.013.

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                    Malone, Walter, Matos, Jeronimo, & Kara, Abdelkader. Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects.  Netherlands.  doi:10.1016/j.susc.2017.11.013.

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                    Malone, Walter, Matos, Jeronimo, and Kara, Abdelkader. Thu .  
        "Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects".  Netherlands.  doi:10.1016/j.susc.2017.11.013.

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@article{osti_1549117,

  title        = {Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects},

  author       = {Malone, Walter and Matos, Jeronimo and Kara, Abdelkader},

  abstractNote = {},

  doi          = {10.1016/j.susc.2017.11.013},

  journal      = {Surface Science},

  number       = C,

  volume       = 669,

  place        = {Netherlands},

  year         = {2018},

  month        = {3}

}

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DOI: 10.1016/j.susc.2017.11.013

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Adsorption of thiophene on transition metal surfaces with the inclusion of van der Waals effects

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We use density functional theory with the inclusion of the van der Waals interaction to study the adsorption of thiophene, C4H4S, on Pt, Rh, Pd, Au, and Ag (100) surfaces. The five van der Waals (vdW) inclusive functionals we employ are optB86b-vdW, optB88-vdW, optPBE-vdW, revPBE-vdW, and rPW86-vdW2. For comparison we also run calculations with the GGA- Perdew Burke and Ernzerhof (PBE) functional. We examine several adsorption sites with the plane of the molecule parallel or perpendicular to the surface. The most stable configuration on all metals was the site where the center of the thiophene lies over a 4-fold hollowmore »« less
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A van der Waals Inclusive Density Functional Theory Study of the Nature of Bonding for Thiophene Adsorption on Ni(100) and Cu(100) Surfaces

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Semilocal density functional approximations are widely used. None of them can capture the long-range van der Waals (vdW) attraction between separated subsystems, but they differ remarkably in the extent to which they capture intermediate-range vdW effects responsible for equilibrium bonds between neighboring small closed-shell subsystems. The local density approximation (LDA) often overestimates this effect, while the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) underestimates it. The strongly constrained and appropriately normed (SCAN) meta-GGA often estimates it well. All of these semilocal functionals require an additive nonlocal correction such as the revised Vydrov-Van Voorhis 2010 (rVV10) to capture the long-range part. Thismore »« less
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