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Cruz-Olvera D, Vasquez Ade L, Geudtner G, et al. Transition-state searches in metal clusters by first-principle methods. J Phys Chem A. 2014;119(9):1494-501doi: 10.1021/jp506121f.
Cruz-Olvera, D., Vasquez, A. d. e. . L., Geudtner, G., Vásquez-Pérez, J. M., Calaminici, P., & Köster, A. M. (2015). Transition-state searches in metal clusters by first-principle methods. The journal of physical chemistry. A, 119(9), 1494-501. https://doi.org/10.1021/jp506121f
Cruz-Olvera, Domingo, et al. "Transition-state searches in metal clusters by first-principle methods." The journal of physical chemistry. A vol. 119,9 (2015): 1494-501. doi: https://doi.org/10.1021/jp506121f
Cruz-Olvera D, Vasquez Ade L, Geudtner G, Vásquez-Pérez JM, Calaminici P, Köster AM. Transition-state searches in metal clusters by first-principle methods. J Phys Chem A. 2015 Mar 05;119(9):1494-501. doi: 10.1021/jp506121f. Epub 2014 Jul 29. PMID: 25072358.
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J Phys Chem A. 2015 Mar 05;119(9):1494-501. doi: 10.1021/jp506121f. Epub 2014 Jul 29.

Transition-state searches in metal clusters by first-principle methods.

The journal of physical chemistry. A

Domingo Cruz-Olvera, Alejandra de la Trinidad Vasquez, Gerald Geudtner, José Manuel Vásquez-Pérez, Patrizia Calaminici, Andreas M Köster

Affiliations

  1. Departamento de Qu??mica, CINVESTAV , Av. Instituto Politécnico Nacional 2508, AP 14-740, México D.F. 07000, México.

PMID: 25072358 DOI: 10.1021/jp506121f

Abstract

Elucidation of the chemical reactivity of metal clusters is often cumbersome due to the nonintuitive structures of the corresponding transition states. In this work, a hierarchical transition-state algorithm as implemented in the deMon2k code has been applied to locate transition states of small sodium clusters with 6-10 atoms. This algorithm combines the so-called double-ended interpolation method with the uphill trust region method. The minimum structures needed as input were obtained from Born-Oppenheimer molecular dynamics simulations. To connect the found transition states with the corresponding minimum structures, the intrinsic reaction coordinates were calculated. This work demonstrates how nonintuitive rearrangement mechanisms can be studied in metal clusters.

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