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

L Santiago-Silva1, H Cruz-Martínez2, H Rojas-Chávez3

  • 1Tecnológico Nacional de México, Instituto Tecnológico del Valle de Etla, Abasolo S/N, Barrio del Agua Buena, Santiago Suchilquitongo, 68230, Oaxaca, Mexico.

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Summary

This study investigates the structural and electronic properties of palladium nanoclusters doped with copper. Doping palladium nanoclusters with copper enhances their binding energy and chemical reactivity, suggesting improved material properties.

Keywords:
ADFTChemical hardnessHOMO–LUMO gapNanoclusters

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Area of Science:

  • Computational materials science
  • Nanoparticle research
  • Quantum chemistry

Background:

  • Transition metal nanoparticles are crucial for energy, electronics, medicine, and agriculture.
  • Doping is a key strategy to enhance nanoparticle properties beyond those of pure materials.
  • Understanding doping effects in larger nanoclusters ( >16 atoms) is essential for advanced applications.

Purpose of the Study:

  • To theoretically investigate the structural and electronic properties of pure Pd19, Pd18Cu, and Pd17Cu2 nanoclusters.
  • To elucidate the role of copper doping on the stability and reactivity of palladium nanoclusters.
  • To explore doping effects in nanoclusters larger than those previously studied.

Main Methods:

  • Auxiliary Density Functional Theory (ADFT) calculations using the deMon2k code.
  • Structure optimization without symmetry restrictions via Born-Oppenheimer Molecular Dynamics (BOMD).
  • Calculation of energetic and electronic properties, including binding energy and HOMO-LUMO gap.

Main Results:

  • A structural transition occurs in Pd17Cu2, shifting from icosahedral (Pd19, Pd18Cu) to a double-icosahedral-base structure.
  • Binding energy per atom increases with higher copper concentration in the nanoclusters.
  • Chemical reactivity, indicated by the HOMO-LUMO gap, increases with increasing copper content.

Conclusions:

  • Copper doping significantly influences the structure and stability of palladium nanoclusters.
  • Increased copper content leads to enhanced binding energy and chemical reactivity.
  • These findings provide insights into designing advanced doped palladium nanoclusters for various applications.