Dispersion Corrected DFT Study of Pentacene Thin Films on Flat and Vicinal Au(111) Surfaces

Date

2015-02-19

Author

METE, ERSEN
Danışman, Mehmet Fatih

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

137
views

0
downloads

Here we present a density functional theory study of pentacene ultrathin films on flat and vicinal [(455)] Au(111) surfaces. We have performed crystal and electronic structure calculations by using PBE and optB86b-vdW functionals and investigated the effects of long-range van der Waals interactions for different coverages starting from a single isolated molecule up to 4 monolayers of coverage. For an isolated molecule both functionals yield the hollow site as the most stable one with the bridge-60 site being very close in energy in the case of optB86b-vdW. Binding strength of an isolated pentacene on the step edge was found to be much larger than that on the terrace sites. Different experimentally reported monolayer structures were compared and the (6 x 3) unit cell was found to be energetically more stable than the (2 x 2 root 7) and (2 x root 31) ones. For one monolayer films while dispersion corrected calculations favored flat pentacene molecules on terraces, standard (PBE) calculations either found tilted and flat configurations to be energetically similar (on the flat (111) surface) or favored the tilted configuration (on the (455) surface). PDOS calculations performed with the optB86b-vdW functional showed larger dispersion of molecular orbitals over the Au states for the (455) surface when compared with the flat (111) surface, indicating an enhanced charge carrier transport at the pentacenegold interface in favor of the vicinal surface. Starting with the second monolayer, both functionals favored tilted configurations for both surfaces. Our results underline the importance of the dispersion corrections for the loosely bound systems like pentacene on gold and the role played by step edges in determining the multilayer film structure and charge transfer at the organic molecule-metal interface.

Subject Keywords

Scanning-tunneling-microscopy, Ab-initio, Electronic-structure, Semiconductors, Alignment, Dynamics, Growth

URI

https://hdl.handle.net/11511/35712

Journal

JOURNAL OF PHYSICAL CHEMISTRY C

DOI

https://doi.org/10.1021/3p511857u

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Influence of Steps on the Tilting and Adsorption Dynamics of Ordered Pentacene Films on Vicinal Ag(111) Surfaces METE, ERSEN; Demiroglu, I.; Albayrak, E.; Bracco, G.; Elliatioglu, S.; Danışman, Mehmet Fatih (2012-09-13) Here we present a structural study of pentacene (Pn) thin films on vicinal Ag(111) surfaces by He atom diffraction measurements and density functional theory (DFT) calculations supplemented with van der Waals (vdW) interactions. Our He atom diffraction results suggest initial adsorption at the step edges evidenced by initial slow specular reflection intensity decay rate as a function of Pn deposition time. In parallel with the experimental findings, our DFT+vdW calculations predict the step edges as the mos...
Pentacene thin films on flat and vicinal Au 111 surfaces Danışman, Mehmet Fatih; Albayrak, Erol (null; 2015-03-01) Here we present a structural study of pentacene thin films on flat and vicinal Au(111) surfaces by He atom diffraction measurements and dispersion corrected density functional theory (DFT) calculations. Though experimentally investigated parameter space was limited, no significant difference between the films prepared by different deposition energies was observed. Completion of monolayer coverage was confirmed by simultaneous helium scattering and quartz crystal resonance frequency shift measurements during...
Structural, electronic and magnetic properties of various nanosystems : molecular dynamics simulations and density functional theory calculations Sholejh, Alaei; Erkoç, Şakir; Jalili, Seifollah; Department of Physics (2014) In this study, we aim to investigate the structural, magnetic and electronic properties of various nanosystems using molecular dynamics simulation technique and density functional theory calculations. In the first part, iron oxide nanostructures (nanorods, clusters and nanoparticles) were considered. We applied strain, at different temperatures, on nanorods in order to study stability of iron oxide nanorods using molecular dynamics simulation. Furthermore, radial distribution functions of iron oxide nanopar...
Mesoscopic nonequilibrium thermodynamics treatment of the grain boundary thermal grooving induced by the anisotropic surface drift diffusion Akyildiz, Oncu; ÖREN, ERSİN EMRE; Ogurtani, Tarik Omer (2011-09-01) A systematic study based on the self-consistent dynamical simulations is presented for the grain boundary thermal grooving problem by strictly following the irreversible thermodynamic theory of surfaces and interfaces with singularities [T. O. Ogurtani, J. Chem. Phys. 124, 144706 (2006)]. This approach furnishes us to have auto-control on the otherwise free-motion of the grain boundary triple junction without presuming any equilibrium dihedral (wetting) angles at the edges. The effects of physicochemical pr...
Anisotropic elastic and vibrational properties of Ru2B3 and Os2B3: a first-principles investigation Ozisik, Haci; Deligoz, Engin; Sürücü, Gökhan; Ozisik, Havva Bogaz (2016-07-01) The structural, mechanical and lattice dynamical properties of Ru2B3 and Os2B3 have been investigated by using a first-principles method based on the density functional theory within the generalized gradient approximation. The single crystal elastic constants are numerically estimated using strain-stress approach. The polycrystalline aggregate elastic parameters are calculated from the single elastic constants via the Voigt-Reuss-Hill approximations. Subsequently, the ductility and brittleness are character...

Citation Formats

E. METE and M. F. Danışman, “Dispersion Corrected DFT Study of Pentacene Thin Films on Flat and Vicinal Au(111) Surfaces,” JOURNAL OF PHYSICAL CHEMISTRY C, pp. 3596–3604, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/35712.