Photoelectron spectroscopic and theoretical studies of Fem−(coronene)n (m=1,2, n=1,2) complexes | Zendy

Xiang Li | Zendy; Soren N. Eustis | Zendy; Kit H. Bowen | Zendy; Anil K. Kandalam | Zendy; P. Jena | Zendy

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Photoelectron spectroscopic and theoretical studies of Fem−(coronene)n (m=1,2, n=1,2) complexes

Author(s) -

Xiang Li,

Soren N. Eustis,

Kit H. Bowen,

Anil K. Kandalam,

P. Jena

Publication year - 2008

Publication title -

the journal of chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.071

H-Index - 357

eISSN - 1089-7690

pISSN - 0021-9606

DOI - 10.1063/1.2968609

Subject(s) - coronene , cluster (spacecraft) , chemistry , x ray photoelectron spectroscopy , density functional theory , ground state , ion , atomic physics , crystallography , computational chemistry , molecule , nuclear magnetic resonance , physics , organic chemistry , computer science , programming language

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.

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