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
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.
|Subjects:||Physical Science > Nanophysics|
Physical Science > Nano objects
Physical Science > Nanoelectronics
|Deposited By:||Farnush Anwar|
|Deposited On:||12 Jan 2009 13:15|
|Last Modified:||23 Jan 2009 11:18|
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