The Influence of Unsaturated Hydrocarbon Ligands on the Stabilization of Platinum Tetramer

Anionic cobalt-platinum-ethynyl (CoPt–C2H) metal-organic subnanoparticles: a DFT modeling study

“…In our perivious study [26], by using B3LYP exchange functional, we found the ground state structure of the Pt tetramer is a distorted tetrahedron with a triplet spin state and an average Pt-Pt bond length of 2.60Å. On the other hand, due to the adsorption of the ethynyl molecule, the Pt 4 unit in structure 5A does not preserve its tetrahedral structure in the triplet spin state.…”

“…The energy gap between HOMO and LUMO reveals the ability of electrons to migrate from HOMO to LUMO. A large HLG has been considered as significant requirement for chemical stability [26].…”

“…The reactions of hydrocarbons on transition metals are among the most important industrial catalytic processes [21][22][23][24][25][26]. The interaction of transition metals with unsaturated hydrocarbons has, therefore, received significant attention [21,22,[27][28][29][30].…”

Global optimization of small bimetallic Pd–Co binary nanoalloy clusters: a genetic algorithm approach at the DFT level

“…Thus, due to growing interest in the design of novel functional nanomaterials, the DFT analysis of clusters of metals such as cobalt, platinum, palladium, silver, and gold has become a hot research field for chemists, physicists, and materials scientists. [19][20][21][22][23][24][25][26][27][28][29][30][31][32][33] Clusters become more complex when two or more metals are alloyed in order to tune the characteristics of the particles not only by size but also by composition and chemical ordering, possibly resulting in special synergistic effects for these ''nanoalloys''. 34 In recent years, bimetallic nanoparticles have been studied using many body empirical potentials, with the GM predicted using a GA, often yielding consistent results with experiments.…”