Structural and Electronic Properties of Hydrogen-Passivated Silicon Quantum Dots: Density Functional Calculations

2015 ◽  
Vol 1107 ◽  
pp. 571-576 ◽  
Author(s):  
Muhammad Mus-'ab Anas ◽  
Ahmad Puaad Othman ◽  
Geri Gopir
Keyword(s):  
Quantum Dots ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Basis Set ◽  
Face Centered Cubic ◽  
Hydrogen Atoms ◽  
Silicon Quantum Dots ◽  
Theoretical Approaches ◽  
Passivated Silicon

Density functional theory (DFT) by numerical basis-set calculations of silicon quantum dots (Si-QDs) passivated by hydrogen, ranging in size up to 1.9 nm are presented. These DFT computation results are used to examine and deduce the properties of 14 spherical Si-QDs including its density of state (DOS), and energy gap from the HOMO-LUMO results. The atomistic model of each silicon QDs was constructed by repeating crystal unit cell of face-centered cubic (FCC) structure, then the QDs surface was passivated by hydrogen atoms. The model was relaxed and optimized using Quasi-Newton method for each size of Si-QDs to get an ideal structure. Exchange-correlation potential (Vxc) of electrons were approximated in this system using the Local Density Approximation (LDA) functional and Perdew-Zunger (PZ) functional. Finally, all results were compared with previous experimental data and other similar theoretical approaches, and these results augured well

Reactive Ability and Bong Strength Analysis on Al(OH)3 Crystals with Three Different Crystalline

2011 ◽  
Vol 396-398 ◽  
pp. 614-619
Author(s):  
Zheng Ping Wu ◽  
Li Jiao Zhou ◽  
Qi Yuan Chen ◽  
Zhou Lan Yin
Keyword(s):  
Total Energy ◽  
Density Functional ◽  
Energy Gap ◽  
Local Density ◽  
Point Of View ◽  
The Other ◽  
Basis Set ◽  
Strength Analysis ◽  
Calculation Results ◽  
Experimental Crystal

The crystal structure models of three kinds of different Al(OH)3 crystals, which are gibbsite, bayerite and nordstradite, are built respectively according to the corresponding experimental crystal lattice. Geometry optimizations are implemented by CASTEP program module using general gradient approximation (GGA) and local density approximation (LDA) methods respectively based on density functional theory (DFT). Total energy, electronic structure, atomic and bond populations are also calculated. The calculation results of total energy indicate that gibbsite is steadier than the other two from the point of view of energy, and the effect of basis set of GGA-PW91 is highest. At the same time, energy bond structure and density of states calculated at GGA-PW91 and LDA-CA-PZ levels show that the different of energy gap ΔE (ELUMO-EHOMO) at the first group of BZ is not obvious, and that the highest value of ΔE of gibbsite is more lower than the other two Al(OH)3 crystals. It may be likely to say that gibbsite may be more active than the other two crystals. According to the analysis of populations, it can be found that bond populations value of H-O and Al-O bonds of gibbsite is smallest in three different Al(OH)3 crystals, it is to say that the combination force of H-O and Al-O bonds of gibbsite is smallest and gibbsite may be more easier to be calcined theoretically.

scholarly journals Electronic structure, reactivity, and Hirshfeld surface analysis of carvone

2019 ◽  
Vol 43 (9-10) ◽  
pp. 319-329 ◽  
Author(s):  
Rumyana Yankova ◽  
Milen Dimov ◽  
Krasimira Dobreva ◽  
Albena Stoyanova
Keyword(s):  
Electronic Properties ◽  
Surface Analysis ◽  
Density Functional ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
Frontier Molecular Orbital ◽  
Nucleophilic Attack ◽  
Hydrogen Atoms ◽  
Theoretical Approaches

The density functional theory (at the B3LYP level using 6-311++G(2d,2p) basis set) was used for the investigation of the geometry and electronic properties of the carvone. The electronic properties and chemical activity of the titled compound were investigated by means of several theoretical approaches, molecular electrostatic potential surface, natural bond orbital, and frontier molecular orbital analyses. It was established that the oxygen atom in the structure characterized the electrophilic reactivity; the positive regions are localized on the hydrogen atoms, which can be considered as possible sites for nucleophilic attack. A detailed analysis of the intermolecular interactions via Hirshfeld surface analysis and fingerprint plots revealed that the carvone structure is stabilized mainly by the formation of O. . .H/H. . .O hydrogen bonds. However, close contacts were established between C. . .H/H. . .C and H. . .H contacts.

Oxidation-Induced Redshifts in the Energy Gap of Silicon Quantum Dots

2013 ◽  
Vol 562-565 ◽  
pp. 852-857 ◽  
Author(s):  
Jie Qiong Zeng ◽  
Hong Yu
Keyword(s):  
Quantum Dots ◽  
Porous Silicon ◽  
Software Package ◽  
Energy Gap ◽  
Slight Reduction ◽  
First Principle ◽  
Hydrogen Atoms ◽  
Silicon Quantum Dots ◽  
First Principle Calculations ◽  
Oxidized Porous Silicon

To investigate the effects of Si/O bond at the surface of silicon quantum dots (Si QDs) on the electronic properties of Si QDs, first principle calculations have been performed for Si QDs consisting of 10-87 Si atoms (0.6-1.5 nm in diameter) by using the CASTEP software package. In these calculations the Si dangling bonds on the surface of Si QDs are passivated by hydrogen atoms and oxygen. Four different oxygen configurations have been studied, they are double-bonded, backbonded, bridge-bonded and inserted, respectively. We find that a significant reduction of energy gap is caused by the presence of double-bonded oxygen, whereas for other three oxygen configurations there is just a slight reduction on energy gap. As a result, the model which contains Si=O bond is considered the most appropriate to explain the photoluminescence redshifts in oxidized porous silicon.

scholarly journals Structural and quantum chemical studies on aryl sulfonyl piperazine derivatives

2019 ◽  
Vol 9 (1-s) ◽  
pp. 88-97 ◽  
Author(s):  
Tahar Abbaz ◽  
Amel Bendjeddou ◽  
Didier Villemin
Keyword(s):  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Density Functional ◽  
Energy Gap ◽  
Nbo Analysis ◽  
Basis Set ◽  
Linear Optics ◽  
Hydrogen Atoms ◽  
Charge Delocalization ◽  
Piperazine Derivatives

The optimized molecular structure and electronic features of aryl sulfonyl piperazine derivatives 1-4 have been investigated theoretically using Gaussian 09 software package and DFT/B3LYP method with 6-31G (d,p) basis set. The reactivity of the title molecules was investigated and both the positive and negative centers of the molecules were identified using molecular electrostatic potential (MEP) analysis which the results illustrate that the regions reveal the negative electrostatic potential are localized in sulfamide function while the regions presenting the positive potential are localized in the hydrogen atoms. The energies of the frontier molecular orbitals and LUMO-HOMO energy gap are measured to explain the electronic transitions. Global reactivity parameters of the aryl sulfonyl piperazine derivatives molecules were predicted to find that the more reactive and softest compound is the compound 3. Mulliken’s net charges have been calculated and results show that 3N is the more negative and 33S is the more positive charge, which Indicates extensive charge delocalization in the entire molecule. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization (π→π transitions) has been analyzed using NBO analysis. Fist hyperpolarizability is calculated in order to find its importance in non-linear optics and the results show that the studied molecules have not the NLO applications. Keywords: sulfamide; density functional theory; computational chemistry; electronic structure; quantum chemical calculations.

Communication: Photoinduced Carbon Dioxide Binding with Surface-Functionalized Silicon Quantum Dots

2018 ◽  
Author(s):  
Oscar A. Douglas-Gallardo ◽  
Cristián Gabriel Sánchez ◽  
Esteban Vöhringer-Martinez
Keyword(s):  
Carbon Dioxide ◽  
Quantum Dots ◽  
Atmospheric Carbon Dioxide ◽  
Density Functional ◽  
Tight Binding ◽  
Carbon Dioxide Concentration ◽  
Research Area ◽  
Silicon Quantum Dots ◽  
Dependent Model ◽  
Photoinduced Charge

<div> <div> <div> <p>Nowadays, the search of efficient methods able to reduce the high atmospheric carbon dioxide concentration has turned into a very dynamic research area. Several environmental problems have been closely associated with the high atmospheric level of this greenhouse gas. Here, a novel system based on the use of surface-functionalized silicon quantum dots (sf -SiQDs) is theoretically proposed as a versatile device to bind carbon dioxide. Within this approach, carbon dioxide trapping is modulated by a photoinduced charge redistribution between the capping molecule and the silicon quantum dots (SiQDs). Chemical and electronic properties of the proposed SiQDs have been studied with Density Functional Theory (DFT) and Density Functional Tight-Binding (DFTB) approach along with a Time-Dependent model based on the DFTB (TD-DFTB) framework. To the best of our knowledge, this is the first report that proposes and explores the potential application of a versatile and friendly device based on the use of sf -SiQDs for photochemically activated carbon dioxide fixation. </p> </div> </div> </div>

Spectroscopic investigations and DFT studies of synthesized 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate a novel conjugate of gallic acid

2020 ◽  
Vol 17 ◽  
Author(s):  
Sangeeta Srivastava ◽  
Nadeem Ahmad Ansari ◽  
Sadaf Aleem
Keyword(s):  
Gallic Acid ◽  
Density Functional ◽  
Energy Gap ◽  
Basis Set ◽  
Major Constituent ◽  
Orbital Energy ◽  
Reactivity Descriptors ◽  
Homo And Lumo ◽  
Electrophilic Reactivity ◽  
Global And Local

: Gallic acid is abundantly found in amla (Phyllanthus emblica), a deciduous of the family phyllanthaceae. Gallic acid, the major constituent of the plant was methylated to 3,4,5 trimethoxy gallic acid, which then underwent steglich esterification first with paracetamol and then with 4-hydroxy acetophenone to yield 4-acetamidophenyl 3,4,5-trimethoxybenzoate and 4-acetyl phenyl 3,4,5-trimethoxybenzoate “respectively”. 1H NMR, 13C NMR, UV, FT-IR and mass spectroscopy were used to characterize the synthesized compounds. Density functional theory (B3YLP) using 6-31G (d,p) basis set have been used for quantum chemical calculations. AIM (Atom in molecule) approach depicted weak molecular interactions within the molecules whereas the reactive site and reactivity within the molecule were examined by global and local reactivity descriptors. The HOMO and LUMO energies and frontier orbital energy gap were calculated by time dependant DFT approach using IEFPCM model. Small value for HOMO–LUMO energy gap indicated that easier charge transfer occurs within compound 4. The nucleophilic and electrophilic reactivity were determined by MEP (molecular electrostatic potential) experiment. Polarizability, dipole moment, and first hyperpolarizability values were calculated to depict the NLO (nonlinear optical) property of both the synthesized compounds. The antimicrobial activity was also carried out and broad spectrum antibacterial activity against several strains of bacteria and certain unicellular fungi were exhibited by synthesized compound 3.

Magnetic Volume Effect of Hydrogen Diffusion in Palladium

2020 ◽  
Vol 310 ◽  
pp. 29-33
Author(s):  
Sarantuya Nasantogtokh ◽  
Xin Cui ◽  
Zhi Ping Wang
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Magnetic Moments ◽  
Interstitial Site ◽  
Volume Effect ◽  
Face Centered Cubic ◽  
Hydrogen Atoms ◽  
Octahedral Interstitial Site

The electronic and magnetic properties of palladium hydrogen are investigated using first-principles spin-polarized density functional theory. By studying the magnetic moments and electronic structures of hydrogen atoms diffusing in face-centered cubic structure of transition metal Pd, we found that the results of magnetic moments are exactly the same in the two direct octahedral interstitial site-octahedral interstitial site diffusion paths-i.e. the magnetic moments are the largest in the octahedral interstitial site, and the magnetic moments are the lowest in saddle point positions. We also studied on the density of states of some special points, with the result that the density of states near the Fermi level is mainly contributed by 4d electrons of Pd and the change of magnetic moments with the cell volume in the unit cell of transition metal Pd with a hydrogen atom.

Theoretical investigation on tautomerism and NLO properties of Salicylideneaniline derivatives

2021 ◽  
Author(s):  
N. Daho ◽  
N. Benhalima ◽  
F. KHELFAOUI ◽  
O. SADOUKI ◽  
M. Elkeurti ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Energy Gap ◽  
Intramolecular Proton Transfer ◽  
Basis Set ◽  
Frontier Molecular Orbital ◽  
Molecular Orbital Calculations ◽  
Visible Absorption ◽  
Charge Delocalization ◽  
Intramolecular Hydrogen

In this work, a comprehensive investigation of the salicylideneaniline derivatives is carried out using density functional theory to determine their linear and non-linear optical properties. Geometry optimizations, for gas and solvent phases, of the tautomers (enol and keto forms) are calculated using B3LYP levels with 6–31G (d,p) basis set . An intramolecular proton transfer, for 1SA-E and 2SA-E, is performed by a PES scan process at the B3LYP/6-31G (d,p) level. The optical properties are determined and show that they have extremely high nonlinear optical properties. In addition, the RDG analysis, MEP, and gap energy are calculated. The low energy gap value indicates the possibility of intramolecular charge transfer. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the first-order hyperpolarizability (β = 59.6471 × 10-30 esu), confirming that the salicylideneaniline derivatives can be used as attractive future NLO materials. Therefore, the reactive sites are predicted using MEP and the visible absorption maxima are analyzed using a theoretical UV–Vis spectrum. Natural bond orbitals are used to investigate the stability, charge delocalization, and intramolecular hydrogen bond.

Sign in / Sign up

Export Citation Format

Share Document