Au: The Smallest Gold Cluster with the High-Symmetry Icosahedral Core Au.

Among coinage metal nanoclusters with 55 atoms, only Ag and Cu are the geometric magic-number clusters, as both exhibit icosahedral symmetry. Au, however, exhibits much lower symmetry due largely to the strong relativistic bonding effect. In this study, we collect a much larger population (>10,000 isomers) of low-energy isomers of Au to Au by using the combined density-functional theory and basin-hopping global optimization method.

Reaction mechanism between small-sized Ce clusters and water molecules: an ab initio investigation on Ce + HO.

Reactions of small-sized cerium clusters Cen (n = 1-3) with a single water molecule are systematically investigated theoretically. The ground state structures of the Cen/H2O complex and the reaction pathways between Cen + H2O are predicted. Our results show the size-dependent reactivity of small-sized Ce clusters.

Structural Evolution of Core-Shell Gold Nanoclusters: Au (n = 42-50).

Gold nanoclusters have attracted great attention in the past decade due to their remarkable size-dependent electronic, optical, and catalytic properties. However, the structures of large gold clusters are still not well-known because of the challenges in global structural searches. Here we report a joint photoelectron spectroscopy (PES) and theoretical study of the structural evolution of negatively charged core-shell gold nanoclusters (Au) for n = 42-50.

Probing the structures of gold-aluminum alloy clusters AuxAly(-): a joint experimental and theoretical study.

Besides the size and structure, compositions can also dramatically affect the properties of alloy nanoclusters. Due to the added degrees of freedom, determination of the global minimum structures for multi-component nanoclusters poses even greater challenges, both experimentally and theoretically. Here we report a systematic and joint experimental/theoretical study of a series of gold-aluminum alloy clusters, AuxAly(-) (x + y = 7,8), with various compositions (x = 1-3; y = 4-7).

Stability of Metal-Encapsulating Boron Fullerene B40.

The structural stability of MB40 (M = Li, Na, K, Ba, and Tl) is investigated on the basis of density-functional theory calculations at the PBE0 level. Particular attention is placed on the relative stability between the endohedral and exohedral configurations of metalloborospherenes. It is found that the Na and Ba atoms can be stably encapsulated inside the B40 cage, whereas the Li, K, and Tl atoms favor the exohedral configuration where the dopant caps one of heptagons of B40 cage.