Effects of van der Waals interactions on the structure and stability of Cu8-xPdx (x = 0, 4, 8) cluster isomers

Magnetic moment quenching in small Pd clusters in solution

“…The D 2d bicapped octahedron shown in Fig. 2a is the previously reported global minimum for PBE [10,25,63,64]. It shows a 4 μ B ground state in our calculations.…”

“…For Pd 8 , the energetic ordering of the isomers has been discussed in detail in Ref. [63] and we thus limit ourselves to the Pd isomers relevant to our study. The D 2d bicapped octahedron shown in Fig.…”

Palladium clusters, free and supported on surfaces, and their applications in hydrogen storage

“…The structure of Pd n clusters has been investigated by geometry optimization using density functional theory (DFT) 23,24 and other methods. For clusters up to about Pd 20 , extensive searches have been performed by combining DFT with genetic algorithms, 25,26 basin hopping strategies, 27 particle swarm optimization, 28 or using a large set of initial structures. 22,29–31 Fig.…”

“…34 The icosahedral structure predicted by other authors 22,31 is only 0.04 eV higher in energy. Small differences between different studies are not surprising, because small metallic clusters, and in particular Pd n clusters, have low-lying isomers close in energy to the global minimum 22,27–31 and become thermally accessible. This has been studied in detail for Pd 8 by Luna-Valenzuela et al 27 By performing density functional calculations with the PBE exchange–correlation functional 32 they found four isomers within an energy range of 0.17 eV above the lowest energy structure, a bicapped octahedron.…”

Isomerization Reactions of the Cu15V+ Cluster: A Density Functional Theory Study

“…Transition metal clusters represent an important field of research for both experimentalists and theoreticians due to their novel properties such as geometries, relative stability, and electronic structure, which are of interest in the development of new materials with potential applications in many fields such as electronics, catalysis, and biomedicine in between others. , Conventionally, the theoretical studies of clusters requires the detailed knowledge of their minima energy structures as crucial ingredient to understand their physicochemical properties. − However, the analysis of the full potential energy surface (PES) landscape is necessary if one aims to understand how chemical reactions occur for a given finite system. As it is well-known, a chemical reaction can be described in terms of an energy profile picture with which various aspects of the mechanisms, structures, and energies of the reaction are explained.…”