RT info:eu-repo/semantics/article
T1 Unveiling the effects of doping small nickel clusters with a sulfur impurity
A1 Chikhaoui, Abdelaziz
A1 Ziane, Mohammed
A1 Slimane, Tazibt
A1 Bouarab, Said
A1 Vega Hierro, Andrés
K1 AB initio calculations
K1 Cálculos ab initio
K1 Electronic properties
K1 Propiedades electrónicas
K1 Magnetic properties
K1 Propiedades magnéticas
K1 Nickel
K1 Níquel
K1 Sulfur
K1 Azufre
AB Small free-standing Ni clusters have been widely investigated duringthe last decade, but not many of their derived chalcogenides, despite their interestin technology and the new prospects that the nanoscale may open. The presentwork uncovers the effects of the S-doping on the structural, electronic and magneticproperties of Nin, n=1-10 clusters. Density functional theoretic calculationswithin the generalized gradient approximation for the exchange and correlationwere conducted to explore the structural, electronic, and magnetic properties ofthe resulting NinS chalcogenide nanoparticles. The sulfur impurity is always adsorbedon the 3-fold holow sites available on the nickel host, in qualitative agreementwith recent results of S adsorption on Ni(111) surfaces. S-doping tends toenlarge the average Ni-Ni inter-atomic distance but enhaces the thermodinamicalstability of Ni clusters. It also increases the vertical ionization energy and electronaffinity. However, S-doping has a small effect on the magnetism of small Ni clusters.According to the spin-dependent HOMO-LUMO gap, most of these clustersare good candidates as molecular junctions for spin filtering at low bias voltage.
PB Springer Link
SN 1432-2234
YR 2018
FD 2018
LK http://uvadoc.uva.es/handle/10324/36731
UL http://uvadoc.uva.es/handle/10324/36731
LA eng
NO Theoretical Chemistry Accounts,  2018, vol. 137
NO Producción Científica
DS UVaDOC
RD 26-abr-2024