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Band gap and density of states of the hydrated C-60 fullerene system at finite temperature

Rivelino, Roberto and Mota, F. de Brito (2007) Band gap and density of states of the hydrated C-60 fullerene system at finite temperature. NANO LETTERS, 7 (6). pp. 1526-1531.

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Official URL: http://pubs.acs.org/doi/abs/10.1021/nl070308p

Abstract

We examine the electronic properties of the hydrated C-60 fullerene under ambient conditions using a sequential Monte Carlo/density functional theory scheme. In this procedure, the average electronic properties of the first hydration shell of C-60 equilibrate for ca. 40 uncorrelated configurations of the fullerene aqueous solution. We obtain a systematic red-shift of 0.8 eV in the band gap of the hydrated system, which is mainly attributed to the thermal fluctuations of the aqueous environment.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
Physical Science > Nanoelectronics
ID Code:2806
Deposited By:Farnush Anwar
Deposited On:12 Jan 2009 13:15
Last Modified:23 Jan 2009 11:18

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