Band gap and density of states of the hydrated C60 fullerene system at finite temperature.
We examine the electronic properties of the hydrated C60 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 C60 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.
Rivelino
Roberto
R
Instituto de Física, Universidade Federal da Bahia, 40210-340 Salvador, Bahia, Brazil. rivelino@ufba.br
de Brito Mota
F
F
D003198:Computer Simulation; D004579:Electron Transport; D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D049329:Nanostructures / Q000737:chemistry* / Q000648:ultrastructure*; D036103:Nanotechnology / Q000379:methods*; D010316:Particle Size; D013696:Temperature; D014867:Water / Q000737:chemistry*
D037741:Fullerenes; D014867:Water; C069837:fullerene C60