Systematic cluster growth: a structure search method for transition metal clusters
Autor
Rodríguez-Kessler, P. L.
Rodríguez-Domínguez, Adán R.
Muñoz-Castro, Alvaro
Resumen
The systematic cluster growth (SCG) method is a biased structure search strategy based on a seeding process for investigating the structural evolution and growth pattern of transition metal clusters. In SCG, a set of initial structures with sizenare constructed based on the equilibrium structures of the precedingn− 1 cluster isomers by adding a single atom at all inequivalent binding sites. This strategy requires a relatively low number of evaluations for global minima localization on the potential energy surface, allowing its application in first-principles calculations. The performance of SCG is tested by using the Lennard Jones (LJ) potential energy surface. The 93.7% of the best-known solutions for Lennard Jones clusters were found forn≤ 80 by using a relatively low number of local optimizations. Most importantly, by using SCG combined with DFT calculations (SCG-DFT), we revisit and provide the ground state structures and growth pattern for transition metal clusters TMn(where TM = Ti, Ni, Cu, Ag, Pt; andn= 6-14). The application of the code for doped clusters is also discussed. A detailed description of the present method for generating the structures of the clusters is provided.
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Reply to ‘Comment on “Structural characterization, reactivity, and vibrational properties of silver clusters: A new global minimum for Ag16”’ by P. V. Nhat, N. T. Si, L. V. Duong and M. T. Nguyen,Phys. Chem. Chem. Phys., 2021,23, DOI: D1CP00646K (2021)
Rodríguez-Kessler, P. L.; Rodríguez-Domínguez, Adán R.; MacLeod-Carey, Desmond; Muñoz-Castro, Alvaro (Royal Society of Chemistry, 2021-06-14)Recently, P. V. Nhatet al., have discussed and commented on our article (DOI: 10.1039/D0CP04018E) for the case of the most stable structure of Ag15. They have found a new most stable structure (labeled as 15-1) in comparison ...