Molecular heterojunctions, such as the one based on copper phthalocyanine (CuPc) and carbon fullerene (C60) molecules, are commonly employed in organic photovoltaic cells as electron donor–acceptor pairs. We have investigated the different atomic structures and electronic and optical properties of the C60/CuPc heterojunction through first-principles calculations based on density functional theo...

Solution-processed organic field effect transistors (OFETs), which are amenable to facile large-area processing methods, have generated significant interest as key elements for use in all-organic electronic applications aimed at realizing low-cost, lightweight, and flexible devices. The low performance levels of n-type solution-processed bottom-contact OFETs unfortunately continue to pose a bar...

The geometric and electronic structures of a monolayer of C60 on a h-BN monolayer-covered Ni 111 surface are studied by first-principles calculations. The interaction between ions and electrons is described by the projector-augmented plane-wave method. The most stable structure of the h-BN/Ni 111 surface is found to be N on the top and B on the fcc site of Ni 111 . Upon adsorption, the structur...

A new functionalized [60]fullerene-glycidyl azide polymer (C60-GAP) was synthesized for the first time using a modified Bingel reaction of [60]fullerene (C60) and bromomalonic acid glycidyl azide polymer ester (BM-GAP). The product was characterized by Fourier transform infrared (FTIR), ultraviolet-visible (UV-Vis), and nuclear magnetic resonance spectroscopy (NMR) analyses. Results confirmed t...

The change of conductance of single-molecule junction in response to various external stimuli is the fundamental mechanism for the single-molecule electronic devices with multiple functionalities. We propose the concept that the conductance of molecular systems can be tuned from inside. The conductance is varied in C60 with encapsulated H2O, H2O@C60. The transport properties of the H2O@C60-base...

We have investigated the effect of mixing an alcohol-soluble C60 derivative into a self-assembled monolayer (SAM), which consisted of a redox-active Ru-complex with multipoint anchoring groups, on an indium tin oxide surface. Angle-resolved X-ray photoelectron spectroscopy of the mixed SAM revealed that the C60 derivative was well incorporated into the redox-active Ru-complex SAM. In addition, ...

In this work, the crystal properties, HOMO and LUMO energies, band gaps, density of states, as well as the optical absorption spectra of fullerene C60 and its derivative phenyl-C61-butyric-acid-methyl-ester (PCBM) co-crystallised with various solvents such as benzene, biphenyl, cyclohexane, and chlorobenzene were investigated computationally using linear-scaling density functional theory with p...

W recently reported 1 distance-dependent nuclear spin relaxation (1/T1) of a series ofH2@C60 derivatives covalently linked to a nitroxide radical. The results show that T1 increases with the distance between the encapsulated H2 and the radical centers (r), and the relaxivity rate constant is proportional to r . Another aspect of interest for such H2@C60 derivatives is the distance dependence of...

Effects on C60 by thermal fluctuations of phonons, misalignment of C60 molecules in a crystal, and other intercalated impurities (remaining C70, oxygens, and so on) are simulated by disorder potentials. The Su-SchriefferHeeger–type electron-phonon model for doped C60 is solved with gaussian bond disorders and also with site disorders. Sample average is performed

Dispersions in transcutol/isopropyl myristate make C60 fullerene molecules suitable for transdermal delivery. We found that C60 can successfully permeate the skin using pig skin in Franz diffusion cells. Molecular dynamics simulations and transmission electron microscopy confirmed these observations. Basic cosmetic formulations with transcutol/isopropyl myristate without harsh organic solvents ...