Structural transformation in Pd nanoclusters induced by Cu doping: an ADFT study

• DOI: 10.1007/s00894-025-06305-y
• Publication Date: 2025-02-10T09:31:42Z
• Authors: L. Santiago-Silva; H. Cruz-Martínez; H. Rojas-Chávez; L. López-Sosa; P. Calaminici
• Keywords: Nanoclusters; Nanomaterials

Abstract Context Transition metal nanoparticles have gained great importance due to their promising applications in various fields such as energy, electronics, medicine, and agriculture. For these applications, materials with outstanding properties are currently required. Therefore, different strategies been established improve the of pure alloying, doping, formation composites. Among strategies, doping is gaining because it has demonstrated that doped better than nanoparticles. essential know role on structures clusters more 16 atoms. Consequently, this study, we propose a theoretical study focusing Pd 19 , Cu-doped 18 (Pd Cu), Cu 2 -doped 17 ) nanoclusters thus elucidate atoms larger those already presented literature. We selected nanocluster since most stable structure system characterized by defined shapes octahedron or double-icosahedron. Methods Ground state Cu, were studied using auxiliary density functional theory (ADFT), implemented deMon2k code. obtaining ground nanoclusters, several dozen initial taken along Born–Oppenheimer molecular dynamics (BOMD) trajectories subsequently optimized without symmetry restrictions. The optimizations performed revised PBE combination TZVP-GGA for an 18-electron QECP|SD basis set Different energetic electronic calculated nanoclusters. Interestingly, when two ), there structural transition, icosahedral. While double-icosahedral-base structure. binding energy per atom increases concentration increases. According HOMO–LUMO gap, chemical reactivity tends increase content