Photoelectron spectroscopic and theoretical studies of Fe(m)-(coronene)n (m=1,2, n=1,2) complexes.
Fe(m)(coronene)(n) (m=1,2, n=1,2) cluster anions were generated by a laser vaporization source and studied by anion photoelectron spectroscopy. Density functional theory was used to calculate the structures and the spin multiplicities of those clusters as well as the electron affinities and photodetachment transitions. The calculated magnetic moments of Fe(1)(coronene)(1) and Fe(2)(coronene)(1) clusters suggest that coronene could be a suitable template on which to deposit small iron clusters and that these in turn might form the basis of an iron cluster-based magnetic material. Fe(1)(coronene)(2) and Fe(2)(coronene)(2) cluster anions and their corresponding neutrals prefer the sandwich-type structures, and the ground state structures of these clusters are all staggered sandwiches.
Li
Xiang
X
Department of Chemistry and Department of Materials Science, Johns Hopkins University, Baltimore, Maryland 21218, USA.
Eustis
Soren
S
Bowen
Kit H
KH
Kandalam
Anil K
AK
Jena
Puru
P
D003198:Computer Simulation; D005290:Ferric Compounds / Q000737:chemistry*; D008280:Magnetics; D008956:Models, Chemical; D011083:Polycyclic Compounds / Q000737:chemistry*; D013053:Spectrophotometry; D013237:Stereoisomerism
D005290:Ferric Compounds; D011083:Polycyclic Compounds; C012256:coronene