IDEAS home Printed from https://ideas.repec.org/a/wsi/srlxxx/v21y2014i06ns0218625x14500875.html
   My bibliography  Save this article

DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ONAu(111)SURFACE

Author

Listed:
  • XIAOLIANG FANG

    (School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China)

  • XIAOLI FAN

    (School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China)

  • RUNXIN RAN

    (School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China)

  • PIN XIAO

    (School of Materials Science and Engineering, State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, 127 YouYi Western Road, Xi'an, Shaanxi 710072, P. R. China)

Abstract

The nondissociative and dissociated adsorptions of 4-methylbenzenethiol (4-MBT) and 4-ethylbenzenethiol (4-EBT) onAu(111)surface were studied by applying the first-principles method based on density functional theory. The effects of coverage and vdW interactions on adsorptions were investigated. Adsorption energies and tilt angles of both 4-MBT and 4-EBT decrease with the increase of the coverage, and vdW interactions can affect the adsorption configuration and energy. More importantly, in the case of 4-EBT adsorption, we have studied the effects of ethyl group's orientation on the adsorption configuration and energy. Calculation results show that ethyl group's orientation has little effect on the adsorption energy, but changes the tilt angle by around 7°. Our calculations provide a deeper elucidation of the observed adsorption configuration for 4-EBT onAu(111).

Suggested Citation

  • Xiaoliang Fang & Xiaoli Fan & Runxin Ran & Pin Xiao, 2014. "DENSITY FUNCTIONAL THEORY STUDIES ON THE ADSORPTION OF 4-METHYLBENZENETHIOL AND 4-ETHYLBENZENETHIOL MOLECULES ONAu(111)SURFACE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 21(06), pages 1-8.
    • Handle: RePEc:wsi:srlxxx:v:21:y:2014:i:06:n:s0218625x14500875
    DOI: 10.1142/S0218625X14500875
    as

    Download full text from publisher

    File URL: http://www.worldscientific.com/doi/abs/10.1142/S0218625X14500875
    Download Restriction: Access to full text is restricted to subscribers
    File URL: https://libkey.io/10.1142/S0218625X14500875?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:wsi:srlxxx:v:21:y:2014:i:06:n:s0218625x14500875. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Tai Tone Lim (email available below). General contact details of provider: http://www.worldscinet.com/srl/srl.shtml .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.