Rabilloud, F and Antoine, R and Broyer, M and Compagnon, I and Dugourd, P and Rayane, D and Calvo, F (2007) Electric dipoles and susceptibilities of alkali clusters/fullerene complexes: Experiments and simulations. JOURNAL OF PHYSICAL CHEMISTRY C, 111 (48). pp. 17795-17803.
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Official URL: http://pubs.acs.org/doi/abs/10.1021/jp071126m
Using a combination of deflection experiments and atomistic modeling, we investigate the structural and electrostatic properties of lithium and sodium clusters on a C-60 molecule. The electric susceptibilities X are measured for LinC60 and NanC60 clusters containing up to n = 20 alkali atoms. The electric dipole moments mu are inferred from these data through the use of the Langevin formula. We also parametrize a many-body force field for this problem, extending a previous work by Roques. and co-workers (Phys. Rev. B 2003, 68, 205412) and investigate the most stable structures and finite temperature effects on the experimental observables. The two alkalis show similar behavior and coat the fullerene at low coverage, then form a clear segregated droplet above eight atoms. However, while the sodium droplet grows monotonically above this cross-over size, we find evidence that a second structural transition takes place in lithium-coated C60, possibly indicating a momentary resurgence of homogeneous coating.
|Subjects:||Material Science > Functional and hybrid materials|
|Deposited By:||Farnush Anwar|
|Deposited On:||13 Jan 2009 16:41|
|Last Modified:||12 Feb 2009 12:54|
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