Monte Carlo simulations of coronene molecules in single-walled carbon nanotubes (SWCNTs) and dicoronylene molecules in SWCNTs are performed. Depending on the diameter D of the encapsulating SWCNT, regimes favoring the formation of ordered, one-dimensional (1D) stacks of tilted molecules (D ≤ 1.7 nm for coronene@SWCNT, 1.5 nm ≤ D ≤ 1.7 nm for dicoronylene@SWCNT) and regimes with disordered molec...

By a facile strategy, we obtained three pure regioisomers of multiaryl coronene bisimide (CBI) derivatives via IBr-mediated annelation and subsequent Suzuki coupling reactions with high yields. A series of aromatic groups with different electron properties were efficiently introduced to obtain functional CBI derivatives under mild conditions with good yields. Furthermore, the annelation mechani...

Coronene·TCNQ cocrystal microrods, coronene microrods, and TCNQ microsheets were constructed by a drop-casting method. Prototype devices were fabricated and their field-effect-transistor (FET) performances were investigated. It is found that coronene·TCNQ microrods had exhibited an n-type characteristic and showed better FET performances than TCNQ microsheets.

We report the pH-driven formation of a dynamic 2-D porous heterostructure through assembly-disassembly switching of the stacked macrocycles of nanotubules and their subsequent spreading on the surfaces of a self-sorted sheet assembly in a hierarchical co-assembly. The 2-D ordered porous heterostructure is able to discriminate spherical C60 from flat coronene through shape selective adsorption.

This work reports coronene, a high-voltage cathode material that manifests exceeding 4 V enkindled by anion (de)insertion.

Temperature effects in the sputtering of an organic molecule were investigated by subjecting a well defined film of coronene to Au1 and C60 primary ions at 100 and 300 K. Strong field photoionization of the sputtered neutral flux was employed to monitor the change in flight time and kinetic energy distributions of intact and fragmented species.

Controlled regulation of the switchable behavior of the supramolecular network is central to the potential application in the molecular scale nanodevices. In this work, it is reported that the reversible accommodation of the guest molecules in the nanoporous supramolecular network can be regulated by the UV/visible light. The nanoporous complex template of TCDB/4NN-Macrocycle(trans,trans,trans,...

A combined density functional (DFT) and incremental post-Hartree-Fock (post-HF) approach, proven earlier to calculate He-surface potential energy surfaces [de Lara-Castells et al., J. Chem. Phys. 141, 151102 (2014)], is applied to describe the van der Waals dominated Ag2/graphene interaction. It extends the dispersionless density functional theory developed by Pernal et al. [Phys. Rev. Lett. 10...

in this study, the radial distribution and gravimetric storage capacities of hydrogen on coronene (c24h12) and its si substituted forms, c24h12, c24-nsinh12 (n= 4-24), have been investigated at 298 k and 0.1 mpa (standard situation) using (n,v,t) monte carlo simulation by lennard-jones (lj) 12-6 potential. the results show that the increase of number of silicon substitution doesn’t have any eff...