شماره ركورد كنفرانس :
4865
عنوان مقاله :
Spin-Orbit Coupling Effect on the Electronic Properties of Neutral Gold Clusters
پديدآورندگان :
Jabbarzadeh Sani* Mahnaz mjsani@shirazu.ac.ir , Shiraz University
كليدواژه :
.Keywords: Density functional theory , Douglas , Kroll , Hess , Electronic properties , Gold clusters , Spin , orbit coupling
عنوان كنفرانس :
بيست و دومين كنفرانس ملي شيمي فيزيك ايران
چكيده فارسي :
Abstract: At the Douglas-Kroll-Hess level, the spin-orbit coupling (SOC) effect on the electronic properties of small neutral gold clusters are evaluated applying all-electron relativistic double-ζ-level basis set. Spin-orbit correction to the chemical potential, hardness, softness and electrophilicity index are calculated. It is revealed that spin-orbit coupling has important effect on Au3 and greatly increases the vertical electrophilicity index of this cluster.
