First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters.

ABSTRACT: The cohesive energy of transition-metal nanoparticles is crucial to understanding their stability and fundamental properties, which are essential for developing new technologies and applications in fields such as catalysis, electronics, energy storage, and biomedical engineering. In this study, we systematically investigate the size-dependent cohesive energies of all the 3d, 4d, and 5d transition-metal nanoclusters (small nanoparticles) based on a plane-wave-based method within general gradient approximation using first-principles density functional theory calculations. Our results show that the cohesive energies of nanoclusters decrease with decreasing size due to the increased surface-to-volume ratio and quantum confinement effects. A comparison of nanoclusters with

SUBMITTER: Vig A 

PROVIDER: S-EPMC10458230 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature