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.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/nl070308p | DOI Listing |
Publication Analysis
Top Keywords
band gap
8
hydrated c60
8
c60 fullerene
8
electronic properties
8
gap density
4
density states
4
states hydrated
4
fullerene system
4
system finite
4
finite temperature
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!