Vig, A.; Doan, E.; Yang, K. First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters. Nanomaterials2023, 13, 2356.
Vig, A.; Doan, E.; Yang, K. First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters. Nanomaterials 2023, 13, 2356.
Vig, A.; Doan, E.; Yang, K. First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters. Nanomaterials2023, 13, 2356.
Vig, A.; Doan, E.; Yang, K. First-Principles Investigation of Size Effects on Cohesive Energies of Transition-Metal Nanoclusters. Nanomaterials 2023, 13, 2356.
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 nanoparticles using first-principles density functional theory calculations. Our results show that the cohesive energies of nanoparticles decrease with decreasing size due to the increased surface-to-volume ratio and quantum confinement effects. We also find that the size-dependent cohesive energy trends are different for different transition metals, with some metals exhibiting stronger size effects than others. Our findings provide insights into the fundamental properties of transition-metal nanoparticles and have potential implications for their applications in various fields such as catalysis, electronics, and biomedical engineering.
Keywords
DFT; first-principles; nanoparticles; cohesive energy; transition metal
Subject
Chemistry and Materials Science, Metals, Alloys and Metallurgy
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
