Systematic cluster growth: a structure search method for transition metal clusters
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Rodríguez-Kessler, P. L.
Rodríguez-Domínguez, Adán R.
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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ArticleRodríguez-Kessler P.L.; Muñoz-Castro A.; Alonso-Dávila P.A.; Aguilera-Granja F.; Rodríguez-Domínguez A.R. (Elsevier Ltd, 2020)
On the search of small Cu-Ru atomically precise Superatoms. Cu10Ru cluster as a stable 18-ve endohedral structure (2020) Rodríguez-Kessler P.L.; Rodríguez-Domínguez A.R.; Morato-Márquez J.A.; Ortiz-Chi F.; MacLeod Carey D.; Muñoz-Castro A. (Elsevier B.V., 2020)
Structural characterization, reactivity, and vibrational properties of silver clusters: a new global minimum for Ag16 (2020) Rodríguez-Kessler, Peter L.; Rodríguez-Domínguez, Adán R.; MacLeod Carey, Desmond; Muñoz-Castro, Alvaro (NLM (Medline), 2020-12-07)In the present work, the lowest energy structures and electronic properties of Agn clusters up to n = 16 are investigated using a successive growth algorithm coupled with density functional theory calculations (DFT). In ...