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DFT and Ab Initio Studies of the size dependent structure and properties of Boron and Gold Nanoclusters


EMSL Project ID
41091

Abstract

Clusters provide intermediate molecular systems bridging the gap between atoms and condensed matter. Their finite and controllable size in principle makes them ideal candidates for molecular-level understanding and provides models to address questions in catalysis and solid materials. The electronic structure of clusters and their evolution with size are important questions in cluster science. The geometry and bonding properties of these structures play a key role in determining the chemical and physical properties of the clusters. A powerful technique to elucidate the electronic structure of clusters is the comparison of photoelectron spectroscopy data with DFT and ab initio calculations. We plan to exploit the advances our group has made in the photoelectron spectroscopic investigation of clusters in conjunction with state-of-the-art theoretical and computational techniques afforded by calculations utilizing Chinook and NWChem to continue studies of gold and boron related clusters. The proposed tasks include continued research in the following general areas: (1) boron clusters and cluster complexes; (2) gold clusters and other 4d and 5d transition metal clusters.

Project Details

Project type
Exploratory Research
Start Date
2010-11-03
End Date
2011-11-06
Status
Closed

Team

Principal Investigator

Lai-Sheng Wang
Institution
Brown University

Team Members

Zachary Piazza
Institution
Brown University

Wei Huang
Institution
Hefei Institute of Physical Science, Chinese Academy of Sciences

Related Publications

Li WL, C Romanescu, TR Galeev, ZA Piazza, AI Boldyrev, and LS Wang. 2012. "Transition-Metal-Centered Nine-Membered Boron Rings: M?B9 and M?B9 ? (M = Rh, Ir)." Journal of the American Chemical Society 134(1):165–168. doi:10.1021/ja209808k
Piazza ZA, WL Li, C Romanescu, AP Sergeeva, LS Wang, and AI Boldyrev. 2012. "A Photoelectron Spectroscopy and ab Initio Study of B21?: Negatively Charged Boron Clusters Continue to be Planar at 21." Journal of Chemical Physics 136(10):104310. doi:10.1063/1.3692967