In order to understand the interactions between fluorographene (FG) and various solvents, interactions of tetrahydrofuran (THF), toluene, isopropyl alcohol (IPA), carbon tetrachloride (CCl4), and acetic acid with FG were studied using density functional theory (DFT). The energy gaps of the complexes were determined from the energy difference between highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). among the various solvents, the least energy gap is found in the case of THF. This shows that THF has a strong interaction with FG making the energy differences between HOMO and LUMO smaller. Further, interactions of THF with graphene are also studied. It is interesting to notice that the energy gap of THF–graphene is higher than THF–FG. From the electrostatic potential surface maps of FG–THF it is assumed that 1s orbital of two hydrogen neighboring to oxygen of THF has strong electrostatic interaction with 2p orbital of 'F' atom of FG. In order to investigate the changes in chemical structure of HFGO upon the treatment with THF, the samples were characterized using Fourier transform infrared (FTIR) and Raman spectroscopy.
Bibliographical noteFunding Information:
The authors thanks TIFR-Centre for Interdisciplinary Sciences (TCIS), Tata Institute of Fundamental Research, Hyderabad for financial support. T.N.N. acknowledges DST for financial support in the form of DST-Fast Track scheme (SB/FTP/PS-084/2013). The authors also thank P. M. Ajayan, Rice University for allowing using the TEM facility at Rice University.
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- density functional theory
- fluorographene oxide
- solvent interactions