Simulating adsorption of complex molecules using the linearity between interaction energies and tunnelling currents: the case of hexabenzocoronene on a Ag/Pt dislocation network

Details Simulating adsorption of complex molecules using the linearity between interaction energies and tunnelling currents: the case of hexabenzocoronene on a Ag/Pt dislocation network Simulating adsorption of complex molecules using the linearity between interaction energies and tunnelling currents: the case of hexabenzocoronene on a Ag/Pt dislocation network

Oct 2007

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2007njph....9..393p&link_type=abstract

New Journal of Physics, Volume 9, Issue 10, pp. 393 (2007).

Physics

1

Scientific paper

We present a method for determining the adsorption position of complex molecules on surfaces from first-principles calculations. We use electron transport theory through a vacuum barrier (theory of scanning tunnelling microscopy), and the relationship between the tunnelling current and the interaction energy between surface and tip. This method is especially useful for obtaining reasonable adsorption positions of relatively large molecules (>50 atoms) on reconstructed surfaces, e.g. dislocation networks. The main advantage is that this approach is computationally efficient and does not require mapping of all adsorption sites by separate simulations. The reliability is illustrated by simulating the adsorption of hexabenzocoronene on a model Ag/Pt(111) surface.

Affiliated with

Also associated with

No associations

Rating

Simulating adsorption of complex molecules using the linearity between interaction energies and tunnelling currents: the case of hexabenzocoronene on a Ag/Pt dislocation network does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Simulating adsorption of complex molecules using the linearity between interaction energies and tunnelling currents: the case of hexabenzocoronene on a Ag/Pt dislocation network, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Simulating adsorption of complex molecules using the linearity between interaction energies and tunnelling currents: the case of hexabenzocoronene on a Ag/Pt dislocation network will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-1878037