DFT STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ENDOHEDRAL COMPLEXES OF GROUP V ATOMS WITH C60

2013 ◽  
Vol 27 (26) ◽  
pp. 1350152 ◽  
Author(s):  
AKSHU PAHUJA ◽  
SUNITA SRIVASTAVA
Keyword(s):  
Electronic Properties ◽  
Energy Gap ◽  
Central Atom ◽  
Energy Levels ◽  
Electronic Configuration ◽  
Group V ◽  
Foreign Atom ◽  
Endohedral Fullerenes ◽  
Endohedral Complexes ◽  
Structural And Electronic Properties

The structural and electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the buckminsterfullerene cage have been investigated. The calculations reveal that all these species are thermodynamically stable, though the formation of Sb@C 60 and Bi@C 60 is slightly endothermic. The central atom preserves its electronic configuration and the quartet state. The energy gap and energy levels are perturbed by the inclusion of a foreign atom. The band gap of Sb@C 60 and Bi@C 60 is found to be significantly smaller than pristine C 60, suggesting the reactivity of these complexes.

STRUCTURAL AND ELECTRONIC PROPERTIES OF FINITE-LENGTH SINGLE-WALLED CARBON AND SILICON CARBIDE NANOTUBES: DFT STUDY

2013 ◽  
Vol 27 (29) ◽  
pp. 1350210 ◽  
Author(s):  
IGOR K. PETRUSHENKO ◽  
NIKOLAY A. IVANOV
Keyword(s):  
Silicon Carbide ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Functional Theory ◽  
Single Walled Carbon ◽  
Silicon Carbide Nanotubes ◽  
Structural And Electronic Properties ◽  
Walled Carbon Nanotubes

This paper presents a systematical analysis of the structure and electronic properties of armchair single-walled carbon nanotubes (SWCNTs) as well as single-walled silicon carbide nanotubes ( SiCNTs ) by using density functional theory. The geometries of all species were optimized at the B3LYP level of theory using the SVP basis set. The different behavior of C – C bonds "parallel" and "perpendicular" to the nanotube axis has been found. The HOMO–LUMO energy gap, ionization potential, electron affinity, electronegativity and hardness of studied tubes were compared. The influence of both SWCNTs and SiCNTs lengths on their electronic properties has been analyzed.

scholarly journals Theoretical study on electronic and absorption characters of p-type D-A-π-A triaryamine sensitizer

2018 ◽  
Vol 96 (4) ◽  
pp. 425-429 ◽  
Author(s):  
Wen Yan ◽  
Zhi-Dan Sun ◽  
Xue-Hai Ju
Keyword(s):  
Energy Gap ◽  
Energy Levels ◽  
Hole Injection ◽  
Orbital Energy ◽  
Computational Techniques ◽  
Absorption Properties ◽  
Type D ◽  
Structural And Electronic Properties ◽  
Dye Regeneration ◽  
P Type

The structural and electronic properties of well-known 4,4′-(4-(5-(2,2-dicyanovinyl)thiophen-2-yl)phenylazanediyl)dibenzoic acid (O2) and its hypothetical dyes O3–O7 were investigated by computational techniques. The absorption properties were probed. By replacing the 2-methylidenepropanedinitrile acceptor with 1,3-diethyl-5-methylene-2-thioxo-dihydropyrimidine-4,6(1H,5H)-dione, the molecular orbital energy levels were well tuned. The modified dyes meet the basic requirements of both –ΔGinj and –ΔGreg being over 0.2 eV for an efficient hole injection and dye regeneration, respectively. All the designed p-type dyes O3–O7 have smaller energy gap and significant red shift in absorption spectra than that of the reference O2. Finally, our results suggested that O3–O7 have larger light-harvesting efficiencies (LHE) in the visible spectral regions of 400 nm to 700 nm than O2. Among all the dyes, O5 is expected to have an excellent performance as a p-type sensitized dye in solar cells due to its great LHE and sufficient hole injection efficiency.

Theoretical Study on Structural and Electronic Properties of EDOT:SS Oligomers Complex

2015 ◽  
Vol 1131 ◽  
pp. 123-127
Author(s):  
Ampaiwan Marutaphan ◽  
Panida Lorwongtragool ◽  
Chatchawal Wongchoosuk
Keyword(s):  
Electronic Properties ◽  
Polymer Chain ◽  
Density Functional ◽  
Theoretical Study ◽  
Energy Gap ◽  
Average Distance ◽  
Geometry Optimization ◽  
Am1 Method ◽  
Structural And Electronic Properties ◽  
Binding Distance

In this paper, we have reported a theoretical study of the geometric and electronic structures of EDOT:SS oligomers based on semi-empirical Austin model1 (AM1) method and density functional theory at B3LYP/3-21G* level. The effects of polymer chain length of both EDOT and SS on structural and electronic properties including bond length, bond angle, binding distance, charge, the highest occupied orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and energy gap have been studied from the optimized oligomers which were built by varying repeating unit of monomer as n = 1, 2, 3 and 4. The results show that AM1 is not appropriate for geometry optimization of EDOT:SS system comparing to B3LYP/3-21G* level. The binding distance between H atom on EDOT and O atom on SS tends to close together with the average distance of 2.21 Å. The most positive charges locate at sulfur atoms on EDOT and EDOT:SS. The electrical conductivity of EDOT, SS and EDOT:SS increases when polymer chain is extended.

scholarly journals Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique

2018 ◽  
Vol 33 (1) ◽  
pp. 21
Author(s):  
Medhat Ibrahim ◽  
Hanan ElHaes ◽  
Ali Jameel Hameed ◽  
Ali Hashem Essa
Keyword(s):  
Structural Change ◽  
Electronic Properties ◽  
Spectroscopic Analysis ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Group V ◽  
Group Iii ◽  
Structural And Electronic Properties ◽  
Physical And Chemical ◽  
And Chemical Properties

Semiempirical calculations at the level of PM3 of theory were carried out to study the structural and electronic properties of C80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene-C80 cage in order to show the effect of such structural change on the electronic properties of the moleculesstudied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.

Structural and Electronic Properties of β – CuPc: First Principles Study

2016 ◽  
Vol 675-676 ◽  
pp. 35-38
Author(s):  
Witoon Nuleg ◽  
Pitiporn Thanomngam ◽  
Kanoknan Sarasamak Phacheerak
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Energy Gap ◽  
Structural Parameters ◽  
Ambient Pressure ◽  
Generalized Gradient ◽  
Structural And Electronic Properties ◽  
Direct Band ◽  
Projector Augmented Wave ◽  
Good Agreement

Structural and electronic properties of CuPc in β structure (β - CuPc) were investigated by first principles calculations. The generalized gradient approximation (GGA) was used to describe the exchange-correlation with the projector-augmented wave (PAW) method. Under ambient pressure, the calculated structural parameters were calculated and found to be in good agreement with other experimental and theoretical values. The calculated direct band gap was found to be 0.683 eV. The results of electronic properties under various pressures were presented. To investigate the properties under pressure, β - CuPc was calculated at several reduced volumes. It was found that the energy gap decreases when the pressure increases. The behaviors of electronic properties under pressure were also discussed.

scholarly journals High Pressure Study of Structural and Electronic Properties of PbSe

2014 ◽  
Vol 2014 ◽  
pp. 1-7 ◽  
Author(s):  
P. Bhambhani ◽  
K. Kabra ◽  
B. K. Sharma ◽  
G. Sharma
Keyword(s):  
High Pressure ◽  
Electronic Properties ◽  
Energy Gap ◽  
Electronic Band Structure ◽  
Local Density ◽  
Structural Phase ◽  
Generalized Gradient ◽  
Electronic Band ◽  
Structural And Electronic Properties ◽  
Direct Band

High pressure structural phase transition and electronic properties have been investigated using the linear combination of atomic orbitals (LCAO) method with two exchange-correlation approximations, the generalized gradient approximation (GGA) and local density approximation (LDA). The present study shows phase transitions from B1 to B27 and B27 to B2 at 6.24 GPa and 16.39 GPa, respectively. Lattice constant, bulk modulus, and energy gap of pressure-induced PbSe are found to be in good agreement with previous theoretical and experimental results. Variation of electronic band structure with pressure shows direct band gap along L point of the Brillouin zone.

Structural and Electronic Properties of Zinc Blende-type Nitrides BxAl1–xN

2008 ◽  
Vol 63 (9) ◽  
pp. 1069-1076 ◽  
Author(s):  
Rabah Riane ◽  
Zouaoui Boussahla ◽  
Samir F. Matar ◽  
Ali Zaoui
Keyword(s):  
Electronic Properties ◽  
Energy Gap ◽  
Essential Feature ◽  
Band Gap Energy ◽  
Nonlinear Dependence ◽  
Pressure Derivative ◽  
Zinc Blende ◽  
Structural And Electronic Properties ◽  
Direct Energy ◽  
High Concentrations

First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende-type AlN, BN and BxAl1−xN solid solutions. We have calculated the lattice parameters, bulk modulus, pressure derivative, and BxAl1−xN band-gap energy for zinc blende-type crystals of the compositions x = 0, 0.25, 0.5, 0.75, 1. The results show that the direct energy gap Γ15V →Γ1c shows a strong nonlinear dependence on the concentration x. For high boron contents(x > 0.71), these materials have a phase transition from direct-gap semiconductors to indirect-gap semiconductors (Γ15V → X1c). This essential feature indicates that these materials should have very good optical properties at high concentrations of boron compared to those of AlN. Further discussions concern a comparison of our results with results obtained with other available theoretical and experimental methods.

AB INITIO DENSITY FUNCTIONAL THEORY INVESTIGATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZnO BUNDLES

2010 ◽  
Vol 24 (31) ◽  
pp. 2997-3003 ◽  
Author(s):  
ALI FATHALIAN ◽  
ROSTAM MORADIAN ◽  
SHAHDOKHT SOHRABI SANI
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Ab Initio ◽  
Electronic Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Metallic Behavior ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Nanotube Bundle

By using ab initio density functional theory we investigated the structural and electronic properties of semiconducting (9, 0), zinc oxide zigzag nanotube ( ZnOZNT ) bundle. The energetic and electronic evolutions of nanotubes in the bundling process are also studied. The effects of inter-tube coupling on the electronic dispersions of ZnONT bundle are demonstrated. Our results show that the inter-tube coupling leads to disappearance of the energy gap in semiconducting nanotube. We found that (9, 0) zigzag nanotube bundle has a metallic behavior.

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