Charge transport is studied in single-molecule junctions formed with a 1,7-pyrrolidine-substituted 3,4,9,10-perylenetetracarboxylic diimide (PTCDI) molecular block using an electrochemical gate. Compared to an unsubstituted-PTCDI block, spectroscopic and electrochemical measurements indicate a reduction in the highest occupied (HOMO)-lowest unoccupied (LUMO) molecular orbital energy gap associa...

In this paper and in order to guide the synthesis of novels materials with low band gaps, Theoretical study by using DFT method on six conjugated compound containing based on thiadiazolothienopyazine is reported. Different electron side groups were introduced to investigate their effects on the electronic structure. The theoretical knowledge of the HOMO and LUMO energy levels of the components ...

Metal–dithiolene complexes form very attractive categories of molecular metals and superconductors. They can have various oxidation states and can range from electron acceptors to donors. The first observation of metallic behavior in crystalline metal– dithiolene complexes was reported for Li0.75[Pt(mnt)2]?2H2O [mnt~maleonitriledithiolate; Scheme 1] by Underhill et al. in 1981. The conduction p...

In this work, the effects of As-doped on the adsorption of oxygen gas on the outer and inner surface ofboron nitride nanotube (BNNTs) is investigated. The structural parameters, quantum properties involving:bond length, bond angle, HOMO-LUMO orbital, gapenergy, electron affinity, electronegativity, chemicalpotential, global hardness, global softness and NMR parameters of BNNTs are calculated at...

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 Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

abstract: electrical sensitivity of a beryllium oxide nanotube (beont) was examined toward (c5h5n) molecule by using density functional theory (dft) calculations at the b3lyp/6-31(d) level, and it was found that the adsorption energy (ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. but when nanotubes has been doped with s and p atomes , the adsorption energy changed . cal...

the aim of the present study was to prepare new cluster (b6c4si) as an antibiotic carrier. density functional theory (dft) method at the b3lyp level of theory in conjugate with the 6-311g** basis set was used to evaluate the interaction between b6c4si cluster and penicillin. binding parameters, homo, lumo and homo- lumo gap were calculated. results show the ‍ b6c4si homo–lumo gap value of 0.13...

At the present theoretical study, DFT calculations were performed for elucidating thereaction, absorption energy and the quantum molecular descriptors including electronic chemical potential, chemical hardness, Homo, Lumo, band gap energy (Eg) and finding the most active nitrogen-doped graphene sheet (N-G) for absorption H2S, CH4, N2 and CO2 gases. Finally it found that nitrogen-doped gra...