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Photoelectron Spectroscopic And Theoretical Studies Of Fem−(Coronene)N (M=1,2, N=1,2) Complexes, Xiang Li, Soren Eustis, Kit H. Bowen, Anil K. Kandalam, Puru Jena
Photoelectron Spectroscopic And Theoretical Studies Of Fem−(Coronene)N (M=1,2, N=1,2) Complexes, Xiang Li, Soren Eustis, Kit H. Bowen, Anil K. Kandalam, Puru Jena
Physics Publications
Fem(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 Fe1(coronene)1 and Fe2(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. Fe1(coronene)2 and Fe2(coronene)2 cluster anions and their corresponding neutrals prefer the sandwich-type structures, and the ground state structures …
Interaction Of Gas Molecules With Ti-Benzene Complexes, G. Chen, P. Jena, Y. Kawazoe
Interaction Of Gas Molecules With Ti-Benzene Complexes, G. Chen, P. Jena, Y. Kawazoe
Physics Publications
Using first-principles calculations based on gradient corrected density functional theory, we have studied the interaction of NH3, H2, and O2 with Ti-benzene complexes [Ti(Bz)2 and Ti2(Bz)2]. The energy barriers as the gas molecules approach the Ti-benzene complexes as well as the geometries of the ground state of these interacting complexes were obtained by starting with several initial configurations. While NH3 and H2 were found to physisorb on the Ti(Bz)2 complex, the O2 reacts with it strongly leading to dissociative chemisorption of the oxygen molecule. In contrast all the gas molecules react with the Ti2(Bz)2 complex. These studies indicate that the …
Photoelectron Spectroscopy And Theoretical Studies Of [Com(Pyrene)N]− (M=1,2 And N=1,2) Complexes, Anil K. Kandalam, Puru Jena, Xiang Li, Soren N. Eustis, Kit H. Bowen
Photoelectron Spectroscopy And Theoretical Studies Of [Com(Pyrene)N]− (M=1,2 And N=1,2) Complexes, Anil K. Kandalam, Puru Jena, Xiang Li, Soren N. Eustis, Kit H. Bowen
Physics Publications
Anion photoelectron spectroscopic experiments and density functional theory based calculations have been used to investigate the structural, electronic, and magnetic properties of neutral and anionic [Com(pyrene)n] (m,n=1–2) complexes. The calculated electron affinities and vertical transition energies of Com(pyrene)n are in good agreement with the measured values. Our results provide clear evidence for dimerization of Co atoms and formation of sandwich structures in these complexes. While the calculated spin magnetic moments of neutral Co2(pyrene)n complexes suggest a preference for ferromagnetic coupling between Co atoms, the spin magnetic moment of Co atom in Co(pyrene) and Co(pyrene)2 complexes was reduced to 1μB.