We analyze the benzene/Au(111) interface taking into account charging energy effects to properly describe the electronic structure of the interface and van der Waals interactions to obtain the adsorption energy and geometry. We also analyze the interface dipoles and discuss the barrier formation as a function of the metal work-function. We interpret our DFT calculations within the induced density of interface states (IDIS) model. Our results compare well with experimental and other theoretical results, showing that the dipole formation of these interfaces is due to the charge transfer between the metal and benzene, as described in the IDIS model. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3521271
Recently, Niederhausen et al. [Phys. Rev. B 86, 081411 R 2012 ] have reported on the energy level ...
The accurate description of interface characteristics between organic molecules and metal surfaces h...
In this work, we analyze theoretically a Au/C60 interface based on the results obtained using DFT fo...
The following article appeared in Journal of Chemical Physics 134.4 (2011): 044701 and may be found ...
The following article appeared in Journal of Chemical Physics 135.8 (2011): 084702 and may be found...
Using density functional theory and many-body perturbation theory within a GW approximation, we calc...
© 2006 American Physical Society. The electronic version of this article is the complete one and can...
The interface between the tetrathiafulvalene/tetracyanoquinodimethane (TTF-TCNQ) organic blend and t...
The following article appeared in Journal of Chemical Physics 139.21 (2013): 214706 and may be found...
The self-assembly of flat organic molecules on metal surfaces is controlled, apart from the kinetic ...
\u3cp\u3eWe study the dipole layer formed at metal-organic interfaces by means of first-principles c...
Understanding the binding mechanisms for aromatic molecules on transition-metal surfaces, especially...
Interfaces between organic molecules and inorganic solids adapt a prominent role in fundamental scie...
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy lev...
Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a k...
Recently, Niederhausen et al. [Phys. Rev. B 86, 081411 R 2012 ] have reported on the energy level ...
The accurate description of interface characteristics between organic molecules and metal surfaces h...
In this work, we analyze theoretically a Au/C60 interface based on the results obtained using DFT fo...
The following article appeared in Journal of Chemical Physics 134.4 (2011): 044701 and may be found ...
The following article appeared in Journal of Chemical Physics 135.8 (2011): 084702 and may be found...
Using density functional theory and many-body perturbation theory within a GW approximation, we calc...
© 2006 American Physical Society. The electronic version of this article is the complete one and can...
The interface between the tetrathiafulvalene/tetracyanoquinodimethane (TTF-TCNQ) organic blend and t...
The following article appeared in Journal of Chemical Physics 139.21 (2013): 214706 and may be found...
The self-assembly of flat organic molecules on metal surfaces is controlled, apart from the kinetic ...
\u3cp\u3eWe study the dipole layer formed at metal-organic interfaces by means of first-principles c...
Understanding the binding mechanisms for aromatic molecules on transition-metal surfaces, especially...
Interfaces between organic molecules and inorganic solids adapt a prominent role in fundamental scie...
Hybridized molecule/metal interfaces are ubiquitous in molecular and organic devices. The energy lev...
Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a k...
Recently, Niederhausen et al. [Phys. Rev. B 86, 081411 R 2012 ] have reported on the energy level ...
The accurate description of interface characteristics between organic molecules and metal surfaces h...
In this work, we analyze theoretically a Au/C60 interface based on the results obtained using DFT fo...