DFT study of bimetallic palladium-gold clusters Pd(n)Au(m) of low nuclearities (n + m ≤ 14).

@article{Zanti2010DFTSO,
  title={DFT study of bimetallic palladium-gold clusters Pd(n)Au(m) of low nuclearities (n + m ≤ 14).},
  author={Giuseppe Zanti and Daniel Petrus Marie Peeters},
  journal={The journal of physical chemistry. A},
  year={2010},
  volume={114 38},
  pages={
          10345-56
        }
}
Bimetallic palladium-gold Pd(n)Au(m) clusters of low nuclearity (n + m ≤ 14) are studied using the density functional theory at B3LYP level with a Lanl2DZ pseudopotential to understand the evolution of various structural, electronic, and energetic properties as a function of size (n + m) and composition (n/m) of the system. The potential energy surfaces have been explored for many different structures, and the minima obtained were then collected and used as a starting point for comparing the… CONTINUE READING
BETA

Similar Papers

Loading similar papers…