Bulk, surface and catalytic properties of metal carbides: a systematic DFT study

These data were produced in the course of a comprehensive density functional theory (DFT) study into the bulk and surface properties of transition metal carbides. DFT is a type of quantum mechanical method, which attempts to solve the schrodinger equation by defining electron density rather then by directly solving a system's wavefunction and is the most popular method for simulating reaction mechanisms computationally. All OUTCAR files, produced during this study, are given in a plain text format, which can be either viewed directly or opened in any number of graphic visualisation programs. The geometries of all the structures during the optimisation cycles as well as all energies associated with each structure are all recorded and again can be viewed either directly or using open source freeware such as jmol: http://jmol.sourceforge.net/