Exohedral chemical functionalization of C48B6N6 with NH3: Binding energies and electronic structures of C48B6N6–(NH3)n=1−6

Theoretical study of exohedral chemical functionalization of C₄₈B₆N₆ with NH₃ molecules has been investigated using DFT. It was found that NH₃ molecule can be chemically adsorbed on boron sites of C₄₈B₆N₆, with a charge transfer from NH₃ to C₄₈B₆N₆. Adsorption energy and the quantity of electron charge transfer from latest adsorbed ammonia to C₄₈B₆N₆ decreased with increasing in the adsorbed NH₃ molecules. Despite the strong adsorption energies, electronic properties of C₄₈B₆N₆ is preserved after modification(s) with NH₃ molecule(s) and chemical modification of C₄₈B₆N₆ with NH₃ molecules can be viewed as some kind of safe modification.     

DFT-NEGF study of transport properties and NDR behavior in fused furan and thiophene dimmers

The nonequilibrium Green's function approach in combination with density-functional theory is used to perform quantum mechanical calculations of the electron transport properties of furan and thiophene dimmers. Both the molecular systems have two S-linker and translated into the Gold junction with (1 1 1) surfaces. The studied molecular junctions at zero bias voltage are HOMO-based junctions and currents through these systems are driven by hole transport. The current–voltage characteristics of the both studied molecular junctions illustrate that negative differential resistance (NDR) feature is observed over the bias voltage of 2.0 V. Higher conductivity of fused furan dimmer and NDR character have been explained by the monitoring of the transmission resonance peak across the bias window against varying bias voltages.     

Recent Progress in Polyaniline and its Composites for Supercapacitors

Polyaniline (PANI) has piqued the interest of nanotechnology researchers due to its potential as an electrode material for supercapacitors. Despite its ease of synthesis and ability to be doped with a wide range of materials, PANI′s poor mechanical properties have limited its use in practical applications. To address this issue, researchers investigated using PANI composites with materials with highly specific surface areas, active sites, porous architectures, and high conductivity. The resulting composite materials have improved energy storage performance, making them promising electrode materials for supercapacitors. Here, we provide an overview of recent developments in PANI-based supercapacitors, focusing on using electrochemically active carbon and redox-active materials as composites. We discuss challenges and opportunities of synthesizing PANI-based composites for supercapacitor applications. Furthermore, we provide theoretical insights into the electrical properties of PANI composites and their potential as active electrode materials. The need for this review stems from the growing interest in PANI-based composites to improve supercapacitor performance. By examining recent progress in this field, we provide a comprehensive overview of the current state-of-the-art and potential of PANI-based composites for supercapacitor applications. This review adds value by highlighting challenges and opportunities associated with synthesizing and utilizing PANI-based composites, thereby guiding future research directions.