scholarly journals MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

2017 ◽  
Vol 36 (1-2) ◽  
pp. 788-796
Author(s):  
Özgür Alver ◽  
Cemal Parlak ◽  
Ponnadurai Ramasami
Keyword(s):  
Electronic Properties ◽  
Gas Phase ◽  
Density Functional ◽  
Band Gap Energy ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
Functional Theory ◽  
Adsorption Mechanisms ◽  
Structural And Electronic Properties ◽  
Probable Interaction

Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable interaction mechanisms between C20, B-, Si-, Al-, Ga-doped C20 and 1,4-diformylpiperazine (1,4-dfp) were studied by employing density functional theory (DFT) in both the gas phase and water as the solvent. Stabilities of the investigated complexes were discussed based on the binding energy and electronic properties such as band gap energy, chemical hardness and electrophilicity index. It is found that doped complexes are more stabilized in water compared to the gas phase. However, the interaction between C20 and 1,4-dfp weakens upon the introduction of water as the solvent.

Density Functional Theory (DFT) Study: Electronic Properties of Silicene under Uniaxial Strain as H2S Gas Sensor

2016 ◽  
Vol 675-676 ◽  
pp. 15-18 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Irfan Dwi Aditya ◽  
Triati Dewi Kencana Wungu ◽  
Suprijadi
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gap Energy ◽  
Engineering Strain ◽  
Functional Theory ◽  
First Principle Calculation ◽  
Gap Energy ◽  
Center Configuration ◽  
Structural And Electronic Properties

First principle calculation is performed to investigate structural and electronic properties of strained silicene (silicon analogue of graphene) when absorbing the hydrogen sulfide molecule gas. Two configuration of silicene-H2S system, center and hollow configuration, is checked under 0% (pure), 5%, and 10% uniaxial engineering strain. We report that the silicene-H2S system in center configuration has larger binding energy compare to the silicene-H2S system in hollow configuration. The results show that H2S is physisorbed on silicene. In this work, we also find the change of band gap energy (~60 meV) is appearing when H2S interacted with silicene in center configuration, whereas the band gap energy of silicene has no change when interacted with H2S in hollow configuration.

STRUCTURAL AND ELECTRONIC PROPERTIES OF DIPROPYL SULFIDE: A THEORETICAL INVESTIGATION

2006 ◽  
Vol 17 (08) ◽  
pp. 1179-1190 ◽  
Author(s):  
EMİNE DENİZ ÇALIŞIR ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Gas Phase ◽  
Ground State ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural, vibrational, electronic and QSAR properties of the dipropyl sulfide (DPS) molecule in gas phase have been investigated theoretically by performing semi-empirical molecular orbital (AM1 and PM3), ab initio (RHF) and density functional theory calculations. The geometry of the molecule has been optimized, infrared spectrum (vibrational modes and intensities) and the electronic properties of the molecule have been calculated in its ground state. It has been found that DPS molecule kinetically may not be stable however it is thermodynamically stable.

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

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.

Sign in / Sign up

Export Citation Format

Share Document