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Electronic structure and related properties of protected metallic clusters
Olga Lopez-Acevedo (Jyvaskyla, Finlândia)

Crystal structure determination of a member of the family of gold Monolayer Protected Clusters opened the unique possibility to obtain via Density Functional Theory their precise electronic structure [1]. The super-atom model [2] and recent extensions have shown that electronic shell models not only apply to bare clusters but also to gold clusters protected by either gold-thiolate oligomeric semi-rings, halide atoms [2], iron-carbonyl units [3] and is still valid even for bi-metallic gold-transition metal and aluminum and gallium cores [7,8]. Various physico-chemical properties directly related to the electronic structure have been simulated and explained. I will review the present knowledge of such properties including chiroptical activity and catalytic reactivity [10] .

[1] Jadzinsky P. et al Science 318, 430-433 (2007).
[2] Walter, M. et al. Proc. Natl. Acad. Sci. USA 105, 9157-9162 (2008).
[6] O. Lopez-Acevedo et al J. Am. Chem. Soc, 131 (35), 12573 (2009)
[7] K. A. Kacprzak et al Phys. Chem. Chem. Phys., 11 (33), 7123 (2009)
[8] O. Lopez-Acevedo et al, Phys Rev B  035434 (2011).
[10] O. Lopez-Acevedo et al Nature Chemistry, 2, 329 (2010)