Molecules, Vol. 28, Pages 3266: Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations

Molecules, Vol. 28, Pages 3266: Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations
Molecules doi: 10.3390/molecules28073266
Authors:
Shivangi Garg
Navjot Kaur
Neetu Goel
Mohammad Molayem
Valeri G. Grigoryan
Michael Springborg

The structural and energetic properties of small silver clusters Agn with n = 2–100 atoms are reported. For n = 2–100 the embedded atom model for the calculation of the total energy of a given structure in combination with the basin-hopping search strategy for an unbiased structure optimization has been used to identify the energies and structures of the three energetically lowest-lying isomers. These optimized structures for n = 2–11 were subsequently studied further through density-functional-theory calculations. These calculations provide additional information on the electronic properties of the clusters that is lacking in the embedded-atom calculations. Thereby, also quantities related to the catalytic performance of the clusters are studied. The calculated properties in comparison to other available theoretical and experimental data show a good agreement. Previously unidentified magic (i.e., particularly stable) clusters have been found for n>80. In order to obtain a more detailed understanding of the structural properties of the clusters, various descriptors are used. Thereby, the silver clusters are compared...

Source: Molecules - April 6, 2023 Category: Chemistry Authors: Shivangi Garg Navjot Kaur Neetu Goel Mohammad Molayem Valeri G. Grigoryan Michael Springborg Tags: Article Source Type: research