scholarly journals Structure, Properties, and Reactivity of Porphyrins on Surfaces and Nanostructures with Periodic DFT Calculations

2020 ◽  
Vol 10 (3) ◽  
pp. 740 ◽  
Author(s):  
Bhaskar Chilukuri ◽  
Ursula Mazur ◽  
K. W. Hipps
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Experimental Studies ◽  
Two Dimensional ◽  
Functional Theory ◽  
Advantages And Disadvantages ◽  
Periodic Dft Calculations ◽  
Scientific Fields ◽  
Periodic Dft ◽  
Structure Properties

Porphyrins are fascinating molecules with applications spanning various scientific fields. In this review we present the use of periodic density functional theory (PDFT) calculations to study the structure, electronic properties, and reactivity of porphyrins on ordered two dimensional surfaces and in the formation of nanostructures. The focus of the review is to describe the application of PDFT calculations for bridging the gaps in experimental studies on porphyrin nanostructures and self-assembly on 2D surfaces. A survey of different DFT functionals used to study the porphyrin-based system as well as their advantages and disadvantages in studying these systems is presented.

Exploring the methanol decomposition mechanism on the Pt3Ni(100) surface: a periodic density functional theory study

2018 ◽  
Vol 20 (15) ◽  
pp. 10132-10141 ◽  
Author(s):  
Pan Du ◽  
Yuan Gao ◽  
Ping Wu ◽  
Chenxin Cai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Reaction ◽  
Methanol Decomposition ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Mechanism ◽  
Self Consistent ◽  
Periodic Dft Calculations ◽  
Periodic Dft

The detailed mechanism of the methanol decomposition reaction on the Pt3Ni(100) surface is studied based on self-consistent periodic DFT calculations.

The prediction of far-infrared spectra for planetary nitrile ices using periodic density functional theory with comparison to thin film experiments

2018 ◽  
Vol 20 (36) ◽  
pp. 23593-23605 ◽  
Author(s):  
C. Ennis ◽  
R. Auchettl ◽  
D. R. T. Appadoo ◽  
E. G. Robertson
Keyword(s):  
Thin Film ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Far Infrared ◽  
High Accuracy ◽  
Functional Theory ◽  
Periodic Dft Calculations ◽  
Far Infrared Spectra ◽  
Periodic Dft

The application of high accuracy periodic DFT calculations to replicate laboratory thin film spectra allowing the assignment of vibrational far-infrared modes in nitrile-bearing planetary ices.

First-Principles Evaluation of the Potential of Borophene as a Monolayer Transparent Conductor

2017 ◽  
Author(s):  
Lyudmyla Adamska ◽  
Sridhar Sadasivam ◽  
Jonathan J. Foley ◽  
Pierre Darancet ◽  
Sahar Sharifzadeh
Keyword(s):  
First Principles ◽  
Density Functional ◽  
State Of The Art ◽  
Transparent Electrode ◽  
Visible Range ◽  
Two Dimensional ◽  
Transparent Conductor ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Perturbation Theory

Two-dimensional boron is promising as a tunable monolayer metal for nano-optoelectronics. We study the optoelectronic properties of two likely allotropes of two-dimensional boron using first-principles density functional theory and many-body perturbation theory. We find that both systems are anisotropic metals, with strong energy- and thickness-dependent optical transparency and a weak (<1%) absorbance in the visible range. Additionally, using state-of-the-art methods for the description of the electron-phonon and electron-electron interactions, we show that the electrical conductivity is limited by electron-phonon interactions. Our results indicate that both structures are suitable as a transparent electrode.

Molecular Investigations of the Newly Synthesized Azomethines as Antioxidants: Theoretical and Experimental Studies

2019 ◽  
Vol 19 (6) ◽  
pp. 419-433 ◽  
Author(s):  
Siyamak Shahab ◽  
Masoome Sheikhi ◽  
Liudmila Filippovich ◽  
Evgenij Dikusar ◽  
Anhelina Pazniak ◽  
...  
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Experimental Studies ◽  
Antioxidant Property ◽  
Nbo Analysis ◽  
Antioxidant Potential ◽  
Functional Theory ◽  
Homo And Lumo ◽  
Intramolecular Hydrogen ◽  
Activity Mechanism

: In this study, the antioxidant property of new synthesized azomethins has been investigated as theoretical and experimental. Methods and Results: Density functional theory (DFT) was employed to investigate the Bond Dissociation Enthalpy (BDE), Mulliken Charges, NBO analysis, Ionization Potential (IP), Electron Affinities (EA), HOMO and LUMO energies, Hardness (η), Softness (S), Electronegativity (µ), Electrophilic Index (ω), Electron Donating Power (ω-), Electron Accepting Power (ω+) and Energy Gap (Eg) in order to deduce scavenging action of the two new synthesized azomethines (FD-1 and FD-2). Spin density calculations and NBO analysis were also carried out to understand the antioxidant activity mechanism. Comparison of BDE of FD-1 and FD-2 indicate the weal antioxidant potential of these structures. Conclusion: FD-1 and FD-2 have very high antioxidant potential due to the planarity and formation of intramolecular hydrogen bonds.

scholarly journals Complex magnetism of the two-dimensional antiferromagnetic Ge2F: from a Néel spin-texture to a potential antiferromagnetic skyrmion

RSC Advances ◽  
2021 ◽  
Vol 11 (15) ◽  
pp. 8654-8663
Author(s):  
Fatima Zahra Ramadan ◽  
Flaviano José dos Santos ◽  
Lalla Btissam Drissi ◽  
Samir Lounis
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Density Functional ◽  
Low Energy ◽  
Two Dimensional ◽  
Functional Theory ◽  
2D Material ◽  
Energy Models ◽  
Spin Texture

Based on density functional theory combined with low-energy models, we explore the magnetic properties of a hybrid atomic-thick two-dimensional (2D) material made of germanene doped with fluorine atoms in a half-fluorinated configuration (Ge2F).

scholarly journals Self-assembly of N-heterocyclic carbenes on Au(111)

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Alex Inayeh ◽  
Ryan R. K. Groome ◽  
Ishwar Singh ◽  
Alex J. Veinot ◽  
Felipe Crasto de Lima ◽  
...  
Keyword(s):  
Self Assembly ◽  
Density Functional ◽  
Surface Coverage ◽  
High Mobility ◽  
Heterocyclic Carbenes ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Surface Geometry ◽  
Functional Theory ◽  
Interesting Alternative

AbstractAlthough the self-assembly of organic ligands on gold has been dominated by sulfur-based ligands for decades, a new ligand class, N-heterocyclic carbenes (NHCs), has appeared as an interesting alternative. However, fundamental questions surrounding self-assembly of this new ligand remain unanswered. Herein, we describe the effect of NHC structure, surface coverage, and substrate temperature on mobility, thermal stability, NHC surface geometry, and self-assembly. Analysis of NHC adsorption and self-assembly by scanning tunneling microscopy and density functional theory have revealed the importance of NHC-surface interactions and attractive NHC-NHC interactions on NHC monolayer structures. A remarkable way these interactions manifest is the need for a threshold NHC surface coverage to produce upright, adatom-mediated adsorption motifs with low surface diffusion. NHC wingtip structure is also critical, with primary substituents leading to the formation of flat-lying NHC2Au complexes, which have high mobility when isolated, but self-assemble into stable ordered lattices at higher surface concentrations. These and other studies of NHC surface chemistry will be crucial for the success of these next-generation monolayers.

Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries

2015 ◽  
Vol 17 (7) ◽  
pp. 5000-5005 ◽  
Author(s):  
Eunjeong Yang ◽  
Hyunjun Ji ◽  
Jaehoon Kim ◽  
Heejin Kim ◽  
Yousung Jung
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electrochemical Properties ◽  
Anode Materials ◽  
Density Functional ◽  
Two Dimensional ◽  
Metal Carbides ◽  
Functional Theory ◽  
Transition Metal Carbides ◽  
Sodium Batteries

MXenes are predicted to be a family of promising Na anode materials with desirable electrochemical properties using density functional theory.

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