Chemical potential, hardness, hardness and softness kernel and local hardness in the isomorphic ensemble of density functional theory

1997 ◽  
Vol 107 (8) ◽  
pp. 3000-3006 ◽  
Author(s):  
Frank De Proft ◽  
Shubin Liu ◽  
Robert G. Parr
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Potential ◽  
Functional Theory ◽  
Local Hardness

Blue and black phosphorene on metal substrates: a density functional theory study

2021 ◽  
Author(s):  
Abhishek Kumar Adak ◽  
Devina Sharma ◽  
Shobhana Narasimhan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Potential ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Atomic Size ◽  
Metal Substrates ◽  
Synthesis Conditions ◽  
Black Phosphorene ◽  
Blue Phosphorene

Abstract We have performed density functional theory calculations to study blue phosphorene and black phosphorene on metal substrates. The substrates considered are the (111) and (110) surfaces of Al, Cu, Ag, Ir, Pd, Pt and Au and the (0001) and (10$\bar{1}$0) surfaces of Zr and Sc. The formation energy $E_{\rm F}$ is negative (energetically favorable) for all 36 combinations of overlayer and substrate. By comparing values of $\Delta{\Omega}$, the change in free energy per unit area, as well as the overlayer-substrate binding energy $E_{\rm b}$, we identify that Ag(111), Al(110), Cu(111), Cu(110) and possibly Au(110) may be especially suitable substrates for the synthesis and subsequent exfoliation of blue phosphorene, and the Ag(110) and Al(111) substrates for the synthesis of black phosphorene. However, these conclusions are drawn assuming the source of P atoms is bulk phosphorus, and can alter upon changing synthesis conditions (chemical potential of phosphorus). Thus, when the source of phosphorus atoms is P$_4$, blue phosphorene is favored only over Pt(111). We find that for all combinations of overlayer and substrate, the charge transfer per bond can be captured by the universal descriptor $\mathcal{D} = \Delta \chi/\Delta \mathcal{R}$, where $\Delta \chi$ and $\Delta \mathcal{R}$ are, respectively, the differences in electronegativity and atomic size between phosphorus and the substrate metal.

Study of dynamic and thermodynamic properties of zinc-blend and wurtzite cadmium sulfide (CdS) using density functional theory

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Teshome Gerbaba Edossa ◽  
Menberu Mengasha Woldemariam
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Density Functional ◽  
Chemical Potential ◽  
Phonon Dispersion ◽  
Dynamic Properties ◽  
Dielectric Constants ◽  
High Symmetry ◽  
Functional Theory ◽  
Zinc Blend

Abstract The dynamic and thermodynamic properties of wurtzite (wz) and zinc-blend (zb) CdS are investigated within the density functional theory using different approximation methods such as LDA, PBE, and DFT+U. Hellmann–Feynman approach is implemented for the relaxation of atomic position for both phases. To guarantee the accuracy of calculation, the convergence test of total energy with respect to energy cutoff and k-point sampling is performed. The dynamic properties such as phonon dispersion, phonon density of state, frequency along with high symmetry points, static and dynamic polarizability, and dielectric constants are calculated. The obtained values are compared with previous theoretical results. DFT + U approximation gives a good result that is consistent with the available theory. Moreover, the vibrational energy, vibrational free energy, entropy, electron chemical potential, and constant-volume specific heat are obtained within LDA, PBE, and DFT + U approximations.

scholarly journals Anticancer Indole-Based Chalcones: A Structural and Theoretical Analysis

Molecules ◽  
2019 ◽  
Vol 24 (20) ◽  
pp. 3728 ◽  
Author(s):  
Farid A. Badria ◽  
Saied M. Soliman ◽  
Saleh Atef ◽  
Mohammad Shahidul Islam ◽  
Abdullah Mohammed Al-Majid ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Theoretical Analysis ◽  
Dft Calculations ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Stacking Interactions ◽  
Functional Theory ◽  
Topology Analysis ◽  
Reactivity Indices

The crystal structures of five new chalcones derived from N-ethyl-3-acetylindole with different substituents were investigated: (E)-3-(4-bromophenyl)-1-(1-ethyl-1H-indol-3-yl)prop-2-en-1-one (3a); (E)-3-(3-bromophenyl)-1-(1-ethyl-1H-indol-3-yl)prop-2-en-1-one (3b); (E)-1-(1-ethyl-1H-indol-3-yl)-3-(4-methoxyphenyl)prop-2-en-1-one (3c); (E)-1-(1-ethyl-1H-indol-3-yl)-3-mesitylprop-2-en-1-one (3d); and (E)-1-(1-ethyl-1H-indol-3-yl)-3-(furan-2-yl)prop-2-en-1-one (3e). The molecular packing of the studied compounds is controlled mainly by C–H⋅⋅⋅O hydrogen bonds, C–H⋅⋅⋅π interactions, and π···π stacking interactions, which were quantitatively analyzed using Hirshfeld topology analysis. Using density functional theory (DFT) calculations, the order of polarity (3b ˂ 3d ˂ 3e ˂ 3a ˂ 3c) was determined. Several chemical reactivity indices such as the ionization potential (I), electron affinity (A), chemical potential (μ), hardness (η), electrophilicity (ω) and nucleophilicity (N) indices were calculated, and these properties are discussed and compared. In addition, the antiproliferative activity of the five new chalcones was studied.

scholarly journals Synthesis, Characterization, Catalytic Activity, and DFT Calculations of Zn(II) Hydrazone Complexes

Molecules ◽  
2020 ◽  
Vol 25 (18) ◽  
pp. 4043 ◽  
Author(s):  
Temiloluwa T. Adejumo ◽  
Nikolaos V. Tzouras ◽  
Leandros P. Zorba ◽  
Dušanka Radanović ◽  
Andrej Pevec ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Molecular Orbital ◽  
Density Functional ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Geometry Optimization ◽  
Coupling Reaction ◽  
Functional Theory ◽  
Reactivity Descriptors

Two new Zn(II) complexes with tridentate hydrazone-based ligands (condensation products of 2-acetylthiazole) were synthesized and characterized by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy and single crystal X-ray diffraction methods. The complexes 1, 2 and recently synthesized [ZnL3(NCS)2] (L3 = (E)-N,N,N-trimethyl-2-oxo-2-(2-(1-(pyridin-2-yl)ethylidene)hydrazinyl)ethan-1-aminium) complex 3 were tested as potential catalysts for the ketone-amine-alkyne (KA2) coupling reaction. The gas-phase geometry optimization of newly synthesized and characterized Zn(II) complexes has been computed at the density functional theory (DFT)/B3LYP/6–31G level of theory, while the highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO and LUMO) energies were calculated within the time-dependent density functional theory (TD-DFT) at B3LYP/6-31G and B3LYP/6-311G(d,p) levels of theory. From the energies of frontier molecular orbitals (HOMO–LUMO), the reactivity descriptors, such as chemical potential (μ), hardness (η), softness (S), electronegativity (χ) and electrophilicity index (ω) have been calculated. The energetic behavior of the investigated compounds (1 and 2) has been examined in gas phase and solvent media using the polarizable continuum model. For comparison reasons, the same calculations have been performed for recently synthesized [ZnL3(NCS)2] complex 3. DFT results show that compound 1 has the smaller frontier orbital gap so, it is more polarizable and is associated with a higher chemical reactivity, low kinetic stability and is termed as soft molecule.

scholarly journals Constant chemical potential approach for quantum chemical calculations in electrocatalysis

2014 ◽  
Vol 5 ◽  
pp. 668-676 ◽  
Author(s):  
Wolfgang B Schneider ◽  
Alexander A Auer
Keyword(s):  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Potential ◽  
Computational Effort ◽  
Electrochemical Potential ◽  
Implicit Solvent ◽  
Functional Theory ◽  
Solvent Models ◽  
Canonical Approach

In order to simulate electrochemical reactions in the framework of quantum chemical methods, density functional theory, methods can be devised that explicitly include the electrochemical potential. In this work we discuss a Grand Canonical approach in the framework of density functional theory in which fractional numbers of electrons are used to represent an open system in contact with an electrode at a given electrochemical potential. The computational shortcomings and the additional effort in such calculations are discussed. An ansatz for a SCF procedure is presented, which can be applied routinely and only marginally increases the computational effort of standard constant electron number approaches. In combination with the common implicit solvent models this scheme can become a powerful tool, especially for the investigation of omnipresent non-faradaic effects in electrochemistry.

scholarly journals Density functional theory study of molecular structure, Electronic properties, UV–Vis spectra on coumarin102.

2016 ◽  
Vol 13 (2) ◽  
pp. 143-152
Author(s):  
Baghdad Science Journal
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chemical Potential ◽  
Energy Gap ◽  
Spectral Characteristics ◽  
Functional Model ◽  
Electronic States ◽  
Basis Set ◽  
Uv Spectrum ◽  
Functional Theory

The various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and TDDFT excitationenergies.

Sign in / Sign up

Export Citation Format

Share Document