Insight Into The Effect Of Long Range Interactions For The Adsorption Of Benzene On Transition Metal (110) Surfaces

Abstract

In recent years, evaluating the effect of van der Waals (vdW) forces for many physical systems, including the adsorption of small organic molecules on metal surfaces, became possible thanks to the continuous improvements in vdW density functional theory (DFT). In this work, employing the vdW-DF (revPBE-vdW), the optimized vdW-DF (optB88-vdW, optPBE-vdW, optB86b-vdW), and vdW-DF2 (rPW86-vdW2) methods, we study the adsorption of benzene on a range of (110) transition metal surfaces. We evaluate the performance of the vdW functionals by examining the equilibrium adsorption geometries and energies and comparing the results with the available experimental data and the PBE calculations. Our results show that the optimized vdW-DF functionals predict the equilibrium geometries in good quantitative agreement with some of the available experimental reports. We show the crucial importance of the vdW interactions for accurate description of equilibrium geometries and energies of benzene on transition metal (110) surfaces on which the nature of adsorption varies. (Chemical Equation Presented).

Publication Date

1-29-2015

Publication Title

Journal of Physical Chemistry C

Volume

119

Issue

4

Number of Pages

1886-1897

Document Type

Article

Personal Identifier

scopus

DOI Link

https://doi.org/10.1021/jp511268s

Socpus ID

84949116515 (Scopus)

Source API URL

https://api.elsevier.com/content/abstract/scopus_id/84949116515

This document is currently not available here.

Share

COinS