Photoelectron spectroscopic and ab initio theoretical study of planar nitrogen doped aluminum clusters Al3N-, Al4N-, and Al5N-

PHYS 444

Boris Averkiev, averkiev75@yahoo.com1, Alexander I. Boldyrev, boldyrev@cc.usu.edu1, Xi Li2, and Lai-Sheng Wang, ls.wang@pnl.gov2. (1) Department of Chemistry and Biochemistry, Utah State University, 0300 Old Main Hill, Logan, UT 84322-0300, (2) Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory and Washington State University, Battelle Boulevard, P.O. Box 999, Richland, WA 99352
By doping pure clusters with one or more “impurity” atoms we can gently manipulate their many physical properties. Understanding of how doping affects chemical bonding in clusters could be an important step in developing a robust chemical bonding model. In order to facilitate an understanding of how impurities effect structure and molecular properties, a combination of photoelectron spectroscopy and ab initio study of Al3N-, Al4N- and Al5N- clusters was carried out. In all cases global minimum structures were found to be planar. However, for Al5N- there are several more possible low-energy structures which could be present in the photoelectron spectra. For all low energy structures vertical electron detachment energies were compared with the experimental observations and reasonable agreements were obtained for all species. The planarity in the Al4N- and Al5N- were found to be due to the strongly peripheral bonding between aluminum atoms.
 

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, 11 September 2006 Moscone Center -- Hall D, Sci-Mix

Division of Physical Chemistry

The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006