Structural, electronic and photovoltaic properties of pyrrole-furan copolymer incorporated with several electron-donating groups (EDGs) electron-withdrawing (EWGs) were investigated using density functional theory (DFT) time-dependent (TD-DFT). The intramolecular hydrogen bonding between the N…H site pyrrole O furan enhances a coplanar structure derivatives. substituted -NO2 shows significantly...

In the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) Single Walled Carbon Nanotubes in the ground state have done by using the Hartree-Fock and density functional theory DFT-B3LYP/6-31G* level. Delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by NBO (natural bond orbital) analysis. These methods a...

The optical properties of Al nanostructures are investigated by means of time dependent density functional theory, considering chains of varying length and ladders/stripes of varying aspect ratio. The absorption spectra show redshifting for increasing length and aspect ratio. For the chains the absorption is dominated by HOMO → LUMO transitions, whereas ladders and stripes reveal more complex s...

Selective excitations of specific vibronic modes in position space are realized in single naphthalocyanine molecules adsorbed on an ultrathin alumina film by a scanning tunneling microscope at low temperature. Distinct spatial distributions are imaged for the different vibronic modes, which are in accordance with spectra recorded over different points of the molecule and its orbital structure. ...

The density functional calculation with the generalized gradient approximation is applied to study the structural, properties of AlnGan clusters up to n=12. At the same time the frequency was performed when the structure optimization in order to assure the calculated-ground states were real low-lying. The nearest-neighbor distance, total energy, electron affinities and HOMO-LUMO gap were presen...

A series of novel thiophene-flanked benzodipyrrolidone (BPT)-based alternating copolymers are synthesised, their optical and electrical properties evaluated. The BPT unit promotes a conjugated, planar polymer backbone, with a low bandgap, primarily due to low lying LUMO energy levels. Copolymerisation with thiophene exhibits well balanced ambipolar organic field-effect transistor performance, w...

3,4,9,10-Tetracyano- and tetrachlorocoronene-1,6,7,12-tetracarboxy diimides with low LUMO levels at -3.9 to -4.2 eV are developed. These molecules manifest potent n-type semiconductive capability in solution-processed field-effect transistors, with electron mobilities of up to 0.16 cm(2) V(-1) s(-1) measured in air. The device performances of analogous molecules elucidate the importance of side...

Several bisacenaphthopyrazinoquinoxaline (BAPQ) based derivatives 1-3 were synthesized by condensation between the acenaphthenequinones and 1,2,4,5-tetraaminobenzene tetrahydrochloride. Their optical, electrochemical and self-assembling properties are tuned by different substituents. Among them, compound 3 possesses a homogeneously distributed low-lying LUMO due to the peripheral substitution w...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...