Scientific Highlights

A selection of scientific papers produced by the projects can be viewed here.

Single-Molecule Vibrational Spectroscopy on Metal Oxides

The scanning tunnelling microscope (STM) now has the power not just to image single molecules, but to study the vibrations of their chemical bonds on surfaces of a wide variety of materials. This flagship grant will extend this technique into new areas, by studying the vibrations of individual molecules on metal oxide films, hence opening up a quite new and challenging field for the technique and enabling it to be applied to many surface reactions of catalytic and environmental importance. At the same time the project will put the technique onto a secure theoretical footing, by developing a theoretical treatment of the inelastic electron tunnelling process that properly includes both sides of the tunnel junction. The associated code will be made available to the community through CCP3.

DL_EXCURV

This flagship grant was based on the development of new methods for the analysis and interpretation of XAFS data, with particular reference to the near edge region.

Further details are available here.

pr_Auger

This was a collaboration with Prof Dilano Saldin at the University of Milwaukee-Wisconsin. The collaboration involved the development of a new path reversed photoelectron and auger electron diffraction code. Preliminary results from this code were published in Physical Review B65 (2002) 134115.

DL_LEED

The DL_LEED codes have been designed to perform LEED I(V) analysis. The entire code design has been formulated to minimise the number of time consuming matrix inversion steps performed during the analysis. In addition, state of the art optimisation routines have been employed to further reduce the number of full dynamic LEED calculations that need to be performed in an automated search.

The code is fully documented in Computational Physics Communications 137 p.4 (2001)

DL Visualize

DL Visualize (DLV) is an AVS based graphical user interface
for surface science programs.

Version 1.0 was released in the spring of 1997. It was able to display and edit structures periodic in both 2 (surfaces) and 3 (crystals) dimensions. Semi-infinite representations of surface structures and interfaces could also be assembled. Interfaces to several of the major applications in the CCP3 program library (PHOTON, DLXANES and CAVATN) were provided.

This CCP3 project involved the development of version 2
of the surface science shell which will be based on
AVS/Express. Taking advantages of the express facilities
version 2 is portable to a wide range of platforms and
requires only run time licenses from AVS.

Further details are available.

Analytic Gradients in CRYSTAL

The utility of CRYSTAL for surface science studies was vastly enhanced by the introduction of fast analytic gradients. Current structural optimisation strategies based on the total energy require O(N^2) steps for convergence where N is the number of structural parameters to be optimised. Gradients will allow convergence in O(N) steps.

Further details are available.