Investigation geometric and electronic structure of AlxM(x=1~13,M=Au,Cu) clusters
EMSL Project ID
2010
Abstract
The goal of the this project is to investigate the structure and chemical bonding of aluminum and aluminum alloy clusters as a function of size and composition, and to identify electronically or structurally stable structures as a basis for assembling new materials. We have studied the electronic structure of AlxM- (x = 1~13, M=Au,Cu) alloy clusters using anion photoelectron spectroscopy, the results suggest that Al12M is Icosahedral with M at the center of Al12M and the clusters of AlxM(6<x<12) seems to follow the Icosahedral growth path. The observation of Ih-structure in Al-Cu/Au bimetallic clusters is extremely interesting, suggesting that a variety of Al12M Ih-clusters may exist. Such Ih-clusters may be synthesized in bulk materials as basic building blocks of a new class of nanomaterials, whose physical and chemical properties may be tuned by varying the central atom (M). The density functional theory module in NWChem is a powerful tool to characterize structural and electronic properties of these series of systems. The proposed theoretical calculations will render a quantitative understanding of the evolution of the properties of the above mentioned systems, especially the physical and chemical properties of Al12M clusters, and will also provide useful information for guiding future experiments. The starting point is to optimize the geometries of the systems based on DFT, so that we can obtain the lowest energy ground state structures of the systems; Then to calculate the electronic structure of the anion and neutral systems, and to analyze the characteristics of the molecular orbitals, so that we can obtain information about the evolution of the binding energy, atomic and electronic structure; Finally to interpret the experimental result.
Project Details
Project type
Exploratory Research
Start Date
2000-08-01
End Date
2000-12-31
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Zhai HJ, J Dobler, J Sauer, and LS Wang. 2007. "Probing the Electronic Structure of Early Transition Metal Oxide Clusters: Polyhedral Cages of (V2O5)n- (n=2-4) and (M2O5)2- (M=Nb, Ta)." Journal of the American Chemical Society 129(43):13270-13276.