The Study of Size and Shape Dependent Thermodynamic Properties of 4d Transition Metal Clusters

Abstract

Abstract Transition metal clusters exhibit unique size and shape-dependent thermodynamic properties that play a decisive role in their stability, reactivity, and potential applications in various fields of materials science. In this study, we focused on exploring the effects of cluster size and shape on the thermodynamic stability and surface reactivity of 4d transition metal clusters. Utilizing different thermodynamic models, we systematically investigated a series of cluster sizes and shapes composed of ruthenium (Ru), rhodium (Rh), and palladium (Pd) elements to unravel the size and shape-dependent trends in their thermodynamic behavior. The investigation encompassed a range of cluster sizes, from nano scale to sub-nanometer dimensions, and varying shapes including spheres and cylinder configurations. We calculated the binding energies, dissociation energies, and chemisorption energies of the clusters to elucidate the size and shape-dependent variations in their stability and reactivity. Additionally, structural optimizations and electronic structure analyses were performed to understand the underlying factors contributing to the observed thermodynamic properties. Our results revealed size and shape-dependent trends in the thermodynamic properties of 4d transition metal clusters. Smaller clusters exhibited enhanced surface reactivity and higher catalytic potential, while larger clusters demonstrated increased thermodynamic stability and cohesive energies. Furthermore, specific shapes such as spherical and cylindrical configurations showed distinct electronic structures and bonding characteristics, influencing their thermodynamic behavior. The observed trends provide valuable insights into the size and shape-dependent reactivity and stability of 4d transition metal clusters, offering opportunities for tailoring their properties for specific applications. The implications of this study extend to the design and synthesis of novel materials with tailored thermodynamic properties for catalysis, chemical sensing, and energy conversion technologies. By understanding the size and shape-dependent thermodynamic behaviors of these clusters, we can advance the development of efficient and selective catalysts, as well as explore their potential in emerging fields such as plasmonics and nano electronics. In conclusion, this study sheds light on the size and shape-dependent thermodynamic properties of 4d transition metal clusters, providing foundational knowledge for the rational design and engineering of nano scale materials with tailored reactivity and stability. The insights gained from this investigation contribute to the broader understanding of nano scale systems and their potential impact on various technological applications.