We have been able to provide reliable predictions for the X-ray photoelectron spectroscopy (XPS), the near edge absorption fine structure (NEXAFS), the X-ray emission spectroscopy (XES) and the ultraviolet photoelectron spectroscopy (UPS) of a variety of molecular materials, including organic molecules, fullerenes, organometalics, absorbates and liquids, using both Hartree-Fock and density functional theory. These spectroscopies together give a comprehensive insight of the electronic structure on the core, valence, and unoccupied orbitals of the systems.

NEXAFS

We have examined the core-hole effects on the NEXAFS spectra of C60 and C70. The calculated spectra are in excellent agreement with the corresponding experimental results.

We have shown that the NEXAFS spectra can be used for identifying the isomers of fullerenes, such as C78 and azafullerenes.

The model calculations for carbon-nitride filmes have revealed the bonding structures of carbon-nitrogen in the CN films.

XES and RIXS

We have devoloped the group theory formulation for polarized and symmetry selective resonant X-ray Raman scattering. It has been frequently applied in theoretical simulations of resonant X-ray emission spectra of molecules, polymers, adsorbates, and liquids. New insight about the bonding mechanism between molecules and metals, and the character of hydrogen bonds in liquids could be revealed through the application of this formulation.

Chemical bonding between Ti and C60.

Chemical bonding between molecule and metal surface.

Hydrogen bonding in liquid waters and methanols.

If you are interested in projects in these areas contact Hans Ågren or Yi Luo .