TY - JOUR
T1 - Scalable properties of metal clusters
T2 - A comparative DFT study of ionic-core treatments
AU - Marchal, Remi
AU - Yudanov, Ilya V.
AU - Matveev, Alexei V.
AU - Rösch, Notker
N1 - Funding Information:
We thank Dr. Sven Krüger for very helpful discussions. R.M. is grateful for financial support by the Wacker-Institut für Siliziumchemie at TU München. We thank Leibniz Rechenzentrum München for providing generous computing resources.
PY - 2013/7/18
Y1 - 2013/7/18
N2 - To assess various ionic-core approximations we carried out density functional calculations on a series of octahedral palladium and gold model clusters Mn with n = 13-147. We compared results for average bond lengths, cohesive energies, vertical ionization potentials, and electron affinities to the corresponding all-electron scalar relativistic results. We used extrapolated bulk values to compare with experiments. The results of the projector-augmented wave method agree best with the all-electron results. When modeling palladium-gold nanoalloy particles, one should keep in mind that current ECP or PAW modeling of palladium moieties appears to be more accurate than modeling of gold species.
AB - To assess various ionic-core approximations we carried out density functional calculations on a series of octahedral palladium and gold model clusters Mn with n = 13-147. We compared results for average bond lengths, cohesive energies, vertical ionization potentials, and electron affinities to the corresponding all-electron scalar relativistic results. We used extrapolated bulk values to compare with experiments. The results of the projector-augmented wave method agree best with the all-electron results. When modeling palladium-gold nanoalloy particles, one should keep in mind that current ECP or PAW modeling of palladium moieties appears to be more accurate than modeling of gold species.
UR - http://www.scopus.com/inward/record.url?scp=84879937779&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2013.05.063
DO - 10.1016/j.cplett.2013.05.063
M3 - Article
AN - SCOPUS:84879937779
SN - 0009-2614
VL - 578
SP - 92
EP - 96
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -