Mostrar el registro sencillo del ítem
Systematic cluster growth: a structure search method for transition metal clusters
dc.contributor.author | Rodríguez-Kessler, P. L. | |
dc.contributor.author | Rodríguez-Domínguez, Adán R. | |
dc.contributor.author | Muñoz-Castro, Alvaro | |
dc.date.accessioned | 2021-03-24T13:27:32Z | |
dc.date.available | 2021-03-24T13:27:32Z | |
dc.date.issued | 2021-02-28 | |
dc.identifier | 10.1039/d0cp06179d | |
dc.identifier.issn | 14639076 | |
dc.identifier.uri | https://hdl.handle.net/20.500.12728/8727 | |
dc.description.abstract | 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. | es_ES |
dc.language.iso | en | es_ES |
dc.publisher | Royal Society of Chemistry | es_ES |
dc.subject | Binding sites | es_ES |
dc.subject | Calculations | es_ES |
dc.subject | Global optimization | es_ES |
dc.subject | Ground stateIsomers | es_ES |
dc.subject | Molecular physics | es_ES |
dc.subject | Potential energy | es_ES |
dc.subject | Potential energy surfaces | es_ES |
dc.subject | Quantum chemistry | es_ES |
dc.title | Systematic cluster growth: a structure search method for transition metal clusters | es_ES |
dc.type | Article | es_ES |