On the Ground State Structures and Energy Properties of ConPdn (n=1–10) Clusters

Cruz-Martínez, H.; Vásquez-Pérez, José Manuel; Feria, Omar Solorza; Calaminici, Patrizia

doi:10.1016/bs.aiq.2015.05.005

Cited by 5 publications

(2 citation statements)

References 77 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In the Pd n−1 Ni clusters with n = 12 and 13 the Ni atom is partially encapsulated by the Pd atoms, while for the Pd 12 Cu cluster the Cu atom is fully surrounded by an icosahedron‐like Pd framework (see Figure ). In line with this observation, we notice that the encapsulation of non‐noble atoms by Pd atoms has been observed in previous studies considering FePd, MoPd, NiPd, and CoPd based systems …”

Section: Resultssupporting

confidence: 91%

“…In addition, the development of very efficient DFT methods, like ADFT, has been very helpful to resolve the problem of the computational demand for global optimization methods which has severely limited their application in first‐principle methods. The ADFT‐BOMD approach has proven to be very effective for the determination of the ground state structure of a variety of complex systems such as pure and mixed clusters . Therefore, we will employ it here to perform an extensive investigation of the PES of the bimetallic Pd n−1 M (M = Ni and Cu, n = 2‐13) clusters as well as for the pure palladium clusters with the same size.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Nickel and copper doped palladium clusters from a first‐principles perspective

López-Sosa

Cruz-Martínez

Solorza‐Feria

et al. 2019

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

A complete study on the evolution of structures and the variation of the energy properties of MPdn−1 (M = Ni and Cu; n = 2‐13) clusters is presented. The study was performed employing auxiliary density functional theory. The obtained results were compared with the results of Pdn clusters studied with the same methodology. For each cluster size, several structures were studied to determine the lowest energy structures. The initial structures for the geometry optimization were taken along ab initio Born‐Oppenheimer molecular dynamics trajectories. Different potentials energy surfaces were studied. All cluster structures were fully optimized without any symmetry restriction. Stable structures, frequencies, spin multiplicities, averaged bond lengths, spin density plots, different energy properties, dipole and magnetic moments as well as charge transfers are reported. This investigation indicates that the palladium clusters doped with a Ni atom are the most stable and potentially the most chemical active ones.

show abstract

Section: Resultssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%