scholarly journals Geometrical, electrical, and energetic parameters of hetero-disubstituted cumulenes and polyynes in the presence and absence of the external electric field

2021 ◽  
Author(s):  
Nina Sadlej-Sosnowska ◽  
Agnieszka Ocios-Bębenek ◽  
Jan Cz. Dobrowolski ◽  
Dariusz Boczar
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Molecular Electronics ◽  
Energy Gap ◽  
Carbon Chain ◽  
Basis Set ◽  
Polarizability Tensor ◽  
Oh Groups ◽  
Donor Acceptor ◽  
Homo Lumo

AbstractCumulenes and polyynes have the potential to be applied as linear, sp-hybridized, one-dimensional all-carbon nanowires in molecular electronics and optoelectronics. The delocalization and conductivity descriptors of the two π-conjugated systems, heterodisubstituted with the NO2, CN, NH2, and OH groups, were studied using the B3LYP, B3LYP/D3, CAM-B3LYP, and ωB97XD DFT functionals, combined with the aug-cc-pVTZ basis set. Three independent types of molecular descriptors, based on geometry (the HOMA index), electrical properties (trace of the polarizability tensor), and energetic (the HOMO-LUMO energy gap) were shown to be mutually correlated and provided concordant indication that communication through the cumulene chain was considerably better than through the polyyne one. The communication can be tuned by using substituents of significantly different π-electron donor-acceptor properties as well as by the external electric field directed along the carbon chain.

SOLVENT EFFECTS ON THE ELECTRONIC STRUCTURE AND NON-LINEAR OPTICAL PROPERTIES OF PYRENE AND SOME OF ITS DERIVATIVES BASED ON DENSITY FUNCTIONAL THEORY

2021 ◽  
Vol 4 (4) ◽  
pp. 236-251
Author(s):  
A. S. Gidado ◽  
L. S. Taura ◽  
A. Musa
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Gap ◽  
Chemical Reactivity ◽  
Basis Set ◽  
Lumo Energy ◽  
Functional Theory ◽  
Organic Optoelectronic ◽  
Homo Lumo

Pyrene (C16H10) is an organic semiconductor which has wide applications in the field of organic electronics suitable for the development of organic light emitting diodes (OLED) and organic photovoltaic cells (OPV). In this work, Density Functional Theory (DFT) using Becke’s three and Lee Yang Parr (B3LYP) functional with basis set 6-311++G(d, p) implemented in Gaussian 03 package was  used to compute total energy, bond parameters, HOMO-LUMO energy gap, electron affinity, ionization potential, chemical reactivity descriptors, dipole moment, isotropic polarizability (α), anisotropy of polarizability ( Δ∝) total first order hyper-polarizability () and second order hyperpolarizability (). The molecules used are pyrene, 1-chloropyrene and 4-chloropyrene  in gas phase and in five different solvents: benzene, chloroform, acetone, DMSO and water. The results obtained show that solvents and chlorination actually influenced the properties of the molecules. The isolated pyrene in acetone has the largest value of HOMO-LUMO energy gap of and is a bit closer to a previously reported experimental value of  and hence is the most stable. Thus, the pyrene molecule has more kinetic stability and can be described as low reactive molecule. The calculated dipole moments are in the order of 4-chloropyrene (1.7645 D) < 1-chloropyrene (1.9663 D) in gas phase. The anisotropy of polarizability ( for pyrene and its derivatives were found to increase with increasing polarity of the solvents.  In a nutshell, the molecules will be promising for organic optoelectronic devices based on their computed properties as reported by this work.

Strategic design of thiophene-fused nickel dithiolene derivatives for efficient NLO response

2018 ◽  
Vol 20 (28) ◽  
pp. 19007-19016 ◽  
Author(s):  
Manoj Majumder ◽  
Anirban Misra
Keyword(s):  
Energy Gap ◽  
First Hyperpolarizability ◽  
Lumo Energy ◽  
Strategic Design ◽  
Nlo Response ◽  
Acceptor Group ◽  
Donor Acceptor ◽  
Homo Lumo

The zwitterionic donor–acceptor group significantly reduces the HOMO–LUMO energy gap resulting in an enormous increase in the first hyperpolarizability values.

Molecular Electronics Including Temperature Effects Based on Dyes Pigments

2019 ◽  
Vol 19 (6) ◽  
pp. 3631-3636
Author(s):  
Adriana T Amador ◽  
Abel F. G Neto ◽  
Jorddy N Cruz ◽  
Fatima N. B Magno ◽  
Francisco C Marques ◽  
...  
Keyword(s):  
Electric Field ◽  
External Electric Field ◽  
Molecular Electronics ◽  
Electric Fields ◽  
Density Functional ◽  
Functional Theory ◽  
Degradation Temperature ◽  
Red Color ◽  
The Density Functional Theory ◽  
Almost All

In this work we used the Density Functional Theory to study the thermodynamic properties from Brazilein (BZE) and Brazilin (BZI) molecules, main pigments responsible for the red color from Brazil wood. We did a comparison between the two dyes to then know which dye has better resistance to temperature (T ) and external electric field (E) values, aiming their potential to possible applications in solar cells, as excitons trainers. We have found that the BZE molecule becomes less stable after a temperature known as degradation temperature, and therefore enters oxidation state. However, BZE is more stable and more resistant to high temperatures. With respect to the applied external electric field, we find that BZE is more reactive to almost all the applied electric fields, thus more easily converted into energy in the form of electrical work.

scholarly journals Density Functional Theory Study of CL-20/Nitroimidazoles Energetic Cocrystal Compounds in an External Electric Field

2021 ◽  
Author(s):  
xiaosong Xu ◽  
Renfa Zhang ◽  
Wenxin Xia ◽  
Peng Ma ◽  
Congming Ma ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Nitro Group ◽  
External Electric Field ◽  
Molecular Orbital ◽  
Density Functional ◽  
Energy Gap ◽  
Functional Theory ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Abstract The external electric field has a significant influence on the sensitivity of the energetic cocrystal materials. In order to find out the relationship between the external electric field and sensitivity of energetic cocrystal compounds 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1,4-dinitroimidazole (CL-20/1,4-DNI), 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-2,4-dinitro-1H-imidazole (CL-20/2,4-MDNI) and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-4,5-dinitro-1H-imidazole (CL-20/4,5-MDNI). In this work, density functional theory (DFT) at B3LYP-D3/6-311+G(d,p) and M062X-D3/ma-def2 TZVPP levels was employed to calculate the bond dissociation energies (BDEs) of selected N-NO2 trigger bonds, frontier molecular orbitals, electrostatic potentials (ESPs) and nitro group charges (QNO2) under different external electric field. The results show that as the positive electric field intensity increases, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energy gap and BDEs become smaller, and the local positive ESPs becomes larger, so that the energetic cocrystals tends to have higher sensitivity. In addition, the linear fitting results show that the trigger bond length and nitro group charge changes are closely related to the external electric field strength.

scholarly journals Molecular properties of polyvinyl alcohol/ sodium alginate composite

2019 ◽  
Vol 10 (1) ◽  
pp. 4734-4739
Keyword(s):  
Polyvinyl Alcohol ◽  
Sodium Alginate ◽  
Density Functional ◽  
Energy Gap ◽  
Heat Of Formation ◽  
Thermal Parameters ◽  
Basis Set ◽  
Lumo Energy ◽  
Model Structures ◽  
Homo Lumo

Molecular and bimolecular properties are important factors to judge the functionality of polymer/biopolymer composites. Accordingly, molecular modeling is conducted to study the electronic properties of Polyvinyl Alcohol (PVA); Sodium Alginate (SA) as well as their composites. Accordingly, Density functional theory (DFT) at B3LYB level using 6-311/G (d, p) basis set is utilized to study the model structures. Total dipole moment (TDM), HOMO/LUMO energy gap, electrostatic potential (ESP) are calculated at B3LYB level for all studied structures. The results of TDM, HOMO/LUMO energy gap and ESP indicated that the TDM increased, HOMO/LUMO energy gap decreased and electro-negativity increased for the structures under study. Thermal parameters at PM6 are calculated including final heat of formation; free energy; entropy; enthalpy and heat capacity as a function of temperature. Thermal parameters show a variation with changing the site of interaction which indicated that the coordination of PVA/SA is an important factor for describing PVA/SA composite.

Electronic Structure of Straight and T-Shape Singled-Wall Carbon Nanotube Junctions: A Molecular Quantum Mechanics Study

2008 ◽  
Vol 55-57 ◽  
pp. 565-568 ◽  
Author(s):  
A. Udomvech ◽  
Teerakiat Kerdcharoen
Keyword(s):  
Carbon Nanotube ◽  
Molecular Electronics ◽  
Energy Gap ◽  
Energy Levels ◽  
Hexagonal Lattice ◽  
Single Walled Carbon Nanotube ◽  
Quantum Size ◽  
Carbon Nanotube Junctions ◽  
Molecular Quantum Mechanics ◽  
Homo Lumo

In this paper, the straight and T-shape single-walled carbon nanotube intramolecular junction (SWCNT-IMJ) were studied theoretically. The geometries of topological defect can be constructed by fusing two nanotubes having different helicities and diameters. For straight IMJ, the armchair (5,5) and (8,8) nanotubes segments were fused with the zigzag (n,0) segment varying from (6,0) to (10,0). T-junctions were constructed by joining a zigzag (n,0) tube, varying from n = 5 to 10, onto a fixed zigzag (9,0) tube sidewall. These junctions are composed of one or more pentagon and heptagon rings, and mixed pentagon-heptagon pairs as defects in the perfect hexagonal lattice. The study shows that the occurrence of defects geometries on SWCNT-IMJ and T-shape structures depends on the variation of tube helicity and diameter of combining nanotubes. The HOMO-LUMO energy levels exhibit the even-odd “quantum size” oscillation. The decreasing energy gap depends on variation of tube helicity and diameter of carbon nanotube. This study can be helpful as a knowledge base in the field of carbon nanotube molecular electronics.

Linear AC transport in T-stub and crossed silicene nanosystems

2018 ◽  
Vol 32 (03) ◽  
pp. 1850016
Author(s):  
Yun-Lei Sun ◽  
En-Jia Ye
Keyword(s):  
Electric Field ◽  
Transport Properties ◽  
External Electric Field ◽  
Nearest Neighbor ◽  
Transport Theory ◽  
Energy Gap ◽  
Local Density ◽  
Tight Binding ◽  
Edge State ◽  
Topological Quantum

In this work, we theoretically study the linear AC transport properties in T-stub and crossed zigzag silicene nanosystems. The DC conductance and AC emittance are numerically calculated based on the tight-binding approach and AC transport theory, by considering the nearest-neighbor hopping, second-nearest-neighbor spin-orbit interaction (SOI) and external electric field. The relatively strong SOI of silicene was demonstrated to induce a topological quantum edge state in the nanosystems by the local density of states, which eliminates the AC emittance response at the Dirac point. Further investigations suggest that the SOI-induced AC transport is topologically protected from the changes of geometrical size. Moreover, the AC transport properties of these nanosystems can be tuned by the external electric field, which would open an energy gap and destroy the topological quantum state, making them trivial band insulators.

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