TY - JOUR
T1 - Properties of isomers of the cluster Ni8 from density functional studies
AU - Krüger, Sven
AU - Seemüller, Thomas J.
AU - Wörndle, Alexander
AU - Rösch, Notker
PY - 2000
Y1 - 2000
N2 - Properties of small transition metal clusters are of considerable importance for a variety of applications, yet information on how they vary with structure is scarce. As an example, we discuss nine structural isomers of Ni8. Bond lengths, average binding energies, ionization potentials, and cluster magnetism have been calculated using a gradient-corrected density functional approach as implemented in the parallel program PARAGAUSS. At variance with the expectation that properties of small metal clusters vary significantly with the specific electronic structure, quite moderate variations were observed for the structural isomers.
AB - Properties of small transition metal clusters are of considerable importance for a variety of applications, yet information on how they vary with structure is scarce. As an example, we discuss nine structural isomers of Ni8. Bond lengths, average binding energies, ionization potentials, and cluster magnetism have been calculated using a gradient-corrected density functional approach as implemented in the parallel program PARAGAUSS. At variance with the expectation that properties of small metal clusters vary significantly with the specific electronic structure, quite moderate variations were observed for the structural isomers.
UR - http://www.scopus.com/inward/record.url?scp=0037950372&partnerID=8YFLogxK
U2 - 10.1002/1097-461x(2000)80:4/5<567::aid-qua5>3.0.co;2-d
DO - 10.1002/1097-461x(2000)80:4/5<567::aid-qua5>3.0.co;2-d
M3 - Conference article
AN - SCOPUS:0037950372
SN - 0020-7608
VL - 80
SP - 567
EP - 574
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 4-5
T2 - International Symposium on Atomic,Molecular, and Condensed Matter Theory
Y2 - 25 February 2000 through 3 March 2000
ER -