STRUCTURAL AND ELECTRONIC PROPERTIES OF AlP DOPED HÜCKEL TYPE CYCLACENE WITH FOUR BENZENOID RINGS

2003 ◽  
Vol 14 (09) ◽  
pp. 1183-1189 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
OSMAN BARIŞ MALCIOĞLU
Keyword(s):  
Electronic Properties ◽  
The Other ◽  
Present Structure ◽  
Structural And Electronic Properties ◽  
Points Of View ◽  
Semi Empirical

Cyclacene of the Hückel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been carried out and the systems are analyzed from various energetic points of view.

STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

STRUCTURAL AND ELECTRONIC PROPERTIES OF Sr(N3)2 UNDER PRESSURE

2007 ◽  
Vol 06 (03) ◽  
pp. 487-494 ◽  
Author(s):  
FANGFANG DONG ◽  
XINLU CHENG ◽  
SUHONG GE
Keyword(s):  
Electronic Properties ◽  
Polymorphic Transformation ◽  
Structural Changes ◽  
Pressure Variation ◽  
The Other ◽  
Energy Band Gap ◽  
Cell Parameters ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Ionic Configuration

Structural and electronic properties of Sr ( N 3)2 under pressure up to 120 GPa are studied by means of SIESTA calculation. The pressure–angle as well as the cell parameters relation respect to pressure is employed to study the structural changes under pressure. The obtained N–N bond length at zero pressure is in agreement with the other works. The energy band gap takes on the trend of decreasing below 20 GPa and this trend could result in the reduction of the stability for Sr ( N 3)2 crystal, but at 30 GPa it increases suddenly. And polymorphic transformation is observed. The ionic configuration for Sr ( N 3)2 in the fundamental state is estimated to be Sr +1.200 N -0.200. The charge density of N atom is more sensitive to pressure variation than that of Sr atom.

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

Electronic structure of zinc phthalocyanine

1988 ◽  
Vol 66 (9) ◽  
pp. 2313-2324 ◽  
Author(s):  
N. El Khatib ◽  
B. Boudjema ◽  
M. Maitrot ◽  
H. Chermette ◽  
L. Porte
Keyword(s):  
Electronic Structure ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Visible Spectrum ◽  
The Other ◽  
Zinc Phthalocyanine ◽  
Similar Calculation ◽  
Model Molecule ◽  
Qualitative Structure ◽  
Semi Empirical

The electronic structure of zinc phthalocyanine is investigated through MSXα computations and XPS experiments. Reasonable argeement is found between the qualitative structure of the molecular orbital diagram and the XPS spectrum. The visible spectrum is also discussed and the calculation is compared to previous semi-empirical computations. On the other hand, it is shown that a similar calculation on the zinc tetraazaporphyrin — selected as a model molecule — cannot be used to interpret the electronic properties of the phthalocyanine.

The Effect of Impurity Atoms on the Structural and Electronic Properties of Au3 Clusters

2012 ◽  
Vol 507 ◽  
pp. 21-24
Author(s):  
Dong Mei Li ◽  
Zhi Hua Xiong ◽  
Qi Xin Wan
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Density Functional ◽  
The Other ◽  
Functional Theory ◽  
Impurity Atoms ◽  
Highest Occupied Molecular Orbital ◽  
Structural And Electronic Properties ◽  
Bonding Properties

With density functional theory, the structural and electronic properties of Au3 and Au2M (M=Ag, Cu, Pd and Pt) clusters have been studied. The structural results indicate that by substituting one Au atom with M atom, the corresponding geometries are changed slightly. To investigate the electronic properties, bonding properties and highest occupied molecular orbital (HOMO) were observed. It is found that most trends in Au2Pd and Au2Pt are similar and it also happens in the other two doped clusters. In addition, the calculated mulliken overlap populations suggest that doping modify the localized electron between Au and Au atom. It is also found that the contributions from various atoms on HOMO and energies of HOMO are changed. These may make difference in the adsorption of clusters.

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