Computational Chemistry Modeling of Main-Group and Transition-Metal Cluster Systems
EMSL Project ID
3227a
Abstract
Main-group and transition-metal clusters are of great significance in the field of catalysis and nano-materials. In this user proposal, we will use ab initio and relativistic density functional methods to investigate the geometric and electronic structures of a variety of novel gas-phase main-group and transition-metal clusters. We will use many-body perturbation theory (MBPT) and coupled cluster theory (CCD, CCSD, CCSD(T), EOM-CCSD(T)) for small clusters, and excited-state and time-dependent DFT methods for large cluster systems. The hybrid and gradient-corrected exchange-correlation functionals (B3PW, B3LYP, PW91, LB94 etc.), self-interaction corrected functionals, and asymptotically corrected functionals will be used and evaluated based on the experimental data. This research is to support the experimental studies of anionic boron clusters, gold clusters, and various heavy-element and inorganic metal complexes identified via photoelectron spectroscopy.
Project Details
Project type
Exploratory Research
Start Date
2004-03-15
End Date
2007-03-18
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Zhai HJ, S Li, and LS Wang. 2007. "Boronyls as Key Structural Units in Boron Oxide Clusters: B(BO)2- and B(BO)3-." Journal of the American Chemical Society 129(30):9254-9255. doi:10.1021/ja072611y
Zhai H, LM Wang, SD Li, and LS Wang. 2007. "Vibrationally Resolved Photoelectron Spectroscopy of BO- and BO2-: A Joint Experimental and Theoretical Study." Journal of Physical Chemistry A 111(6):1030-1035.