Bilayered graphene as a platform of nanostructures with folded edge holes

2016 ◽  
Vol 18 (39) ◽  
pp. 27432-27441 ◽  
Author(s):  
L. A. Chernozatonskii ◽  
V. A. Demin ◽  
Ph. Lambin
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Bilayer Graphene ◽  
The Stability

The stability and the electronic properties of new AB-stacking and moiré bilayer graphene superlattices with closed edge nanoholes are studied using DFT calculations.

Defects of monolayer PbI2: a computational study

2021 ◽  
Vol 23 (36) ◽  
pp. 20553-20559
Author(s):  
Han Wang ◽  
Xiao Wang ◽  
Da Li
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Systematic Study ◽  
Computational Study ◽  
The Stability ◽  
The Impact

We performed a systematic study on the defects in PbI2 of both 1T and 1H phases by DFT calculations. The stability at the neutral and charged states was calculated. The impact of the defects on the electronic properties was also discussed.

scholarly journals The effect of cation–π interactions on the stability and electronic properties of anticancer drug Altretamine: a theoretical study

2020 ◽  
Vol 76 (10) ◽  
pp. 982-991
Author(s):  
Fahimeh Alirezapour ◽  
Azadeh Khanmohammadi
Keyword(s):  
Charge Transfer ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Anticancer Drug ◽  
Density Functional ◽  
Nbo Analysis ◽  
Basis Set ◽  
Π Interactions ◽  
Chemical Computation ◽  
The Stability

The present work utilizes density functional theory (DFT) calculations to study the influence of cation–π interactions on the electronic properties of the complexes formed by Altretamine [2,4,6-tris(dimethylamino)-1,3,5-triazine], an anticancer drug, with mono- and divalent (Li+, Na+, K+, Be2+, Mg2+ and Ca2+) metal cations. The structures were optimized with the M06-2X method and the 6-311++G(d,p) basis set in the gas phase and in solution. The theory of `Atoms in Molecules' (AIM) was applied to study the nature of the interactions by calculating the electron density ρ(r) and its Laplacian at the bond critical points. The charge-transfer process during complexation was evaluated using natural bond orbital (NBO) analysis. The results of DFT calculations demonstrate that the strongest/weakest interactions belong to Be2+/K+ complexes. There are good correlations between the achieved densities and the amounts of charge transfer with the interaction energies. Finally, the stability and reactivity of the cation–π interactions can be determined by quantum chemical computation based on the molecular orbital (MO) theory.

scholarly journals Tunable s-SNOM for Nanoscale Infrared Optical Measurement of Electronic Properties of Bilayer Graphene

ACS Photonics ◽  
2021 ◽  
Vol 8 (2) ◽  
pp. 418-423
Author(s):  
Konstantin G. Wirth ◽  
Heiko Linnenbank ◽  
Tobias Steinle ◽  
Luca Banszerus ◽  
Eike Icking ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Optical Measurement ◽  
Bilayer Graphene

Electronic properties of solvated duplex DNAs by DFT calculations

2006 ◽  
pp. 1022-1025
Author(s):  
T Tsukamoto ◽  
Y Ishikawa ◽  
M Vilkas ◽  
T Natsume ◽  
K Dedachi ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Properties

scholarly journals Synthesis, stability, and reactivity of mesoionic carbene iridium dihydride complexes

2020 ◽  
Author(s):  
Marta Olivares ◽  
Martin Albrecht
Keyword(s):  
Electronic Properties ◽  
Functional Groups ◽  
Pyridine Ring ◽  
Spectroscopic Analysis ◽  
Pka Values ◽  
Trans Effect ◽  
Structural Assignment ◽  
Wide Range ◽  
Hydride Metal ◽  
The Stability

Pyridyl-triazolylidene ligands with variable donor properties were used as tunable ligands at a dihydride iridium(III) center. The straightforward synthesis of this type of ligand allows for an easy incorporation of electron donating substituents in different positions of the pyridine ring or different functional groups such as esters, alkoxy or aliphatic chains on the C4 position of the triazole heterocycle. The stability of these hydride metal systems allowed these complexes to be used as models for studying the influence of the ligand modifications on hydride reactivity. Spectroscopic analysis provided unambiguous structural assignment of the dihydride system. Modulation of the electronic properties of the wingtip substituents did not appreciably alter the reactivity of the hydrides. Reactivity studies using acids with a wide range of pKa values indicated a correlation between hydride reactivity and acidity and showed exclusive reactivity towards the less shielded hydride trans to the carbene carbon rather than the more shielded hydride trans to the pyridine ring, suggesting that the trans effect is more relevant in these reactions than the NMR spectroscopically deduced hydridic character.

A genomic approach to the stability, elastic, and electronic properties of the MAX phases (Phys. Status Solidi B 8/2014)

2014 ◽  
Vol 251 (8) ◽  
pp. n/a-n/a
Author(s):  
Sitaram Aryal ◽  
Ridwan Sakidja ◽  
Michel W. Barsoum ◽  
Wai-Yim Ching
Keyword(s):  
Electronic Properties ◽  
Max Phases ◽  
Genomic Approach ◽  
The Stability

A DFT study of a new class of gold nanocluster-photochrome multi-functional switches

2014 ◽  
Vol 16 (47) ◽  
pp. 26240-26251 ◽  
Author(s):  
Arnaud Fihey ◽  
François Maurel ◽  
Aurélie Perrier
Keyword(s):  
Dft Calculations ◽  
Electronic Properties ◽  
Electron Energy ◽  
Dft Study ◽  
Gold Nanocluster ◽  
New Class ◽  
Energy Transfers ◽  
Td Dft ◽  
Structural And Electronic Properties ◽  
Photochromic Molecules

The structural and electronic properties of dithienylethene photochromic molecules grafted onto a Au25 nanocluster are reviewed and electron/energy transfers are discussed with the help of (TD-)DFT calculations.

scholarly journals Study of Vacancies and Pd Atom Decoration on the Electronic Properties of Bilayer Graphene

2010 ◽  
Vol 23 (8) ◽  
pp. 1543-1550 ◽  
Author(s):  
D. H. Galvan ◽  
A. Posada Amarillas ◽  
R. Núñez-González ◽  
S. Mejía ◽  
M. José-Yacamán
Keyword(s):  
Electronic Properties ◽  
Bilayer Graphene
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