title: Transition-state searches in metal clusters by first-principle methods.
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.
authors: Departamento de Quı́mica, CINVESTAV , Av. Instituto Politécnico Nacional 2508, AP 14-740, México D.F. 07000, México.
authors: Domingo
authors: D
authors: Cruz-Olvera
authors: Alejandra de la Trinidad
authors: Ade L
authors: Vasquez
authors: Gerald
authors: G
authors: Geudtner
authors: José Manuel
authors: JM
authors: Vásquez-Pérez
authors: Patrizia
authors: P
authors: Calaminici
authors: Andreas M
authors: AM
authors: Köster