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
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
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
If you are interested in projects in these areas contact