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 genomic approach to the stability, elastic, and electronic properties of the MAX phases

2014 ◽  
Vol 251 (8) ◽  
pp. 1480-1497 ◽  
Author(s):  
Sitaram Aryal ◽  
Ridwan Sakidja ◽  
Michel W. Barsoum ◽  
Wai-Yim Ching
Keyword(s):  
Electronic Properties ◽  
Max Phases ◽  
Genomic Approach ◽  
The Stability

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.

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.

Study of the stability and electronic properties of h-BN nanoribbons with reconstructed edges

2019 ◽  
Vol 727 ◽  
pp. 126-132 ◽  
Author(s):  
Juliana A. Gonçalves ◽  
Ronaldo J.C. Batista ◽  
Raphael Tromer ◽  
Sérgio Azevedo
Keyword(s):  
Electronic Properties ◽  
The Stability

STRUCTURAL AND ELECTRONIC PROPERTIES OF Sr(N3)2 UNDER PRESSURE

2007 ◽  
Vol 06 (03) ◽  
pp. 487-494 ◽  
Author(s):  
FANGFANG DONG ◽  
XINLU CHENG ◽  
SUHONG GE
Keyword(s):  
Electronic Properties ◽  
Polymorphic Transformation ◽  
Structural Changes ◽  
Pressure Variation ◽  
The Other ◽  
Energy Band Gap ◽  
Cell Parameters ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Ionic Configuration

Structural and electronic properties of Sr ( N 3)2 under pressure up to 120 GPa are studied by means of SIESTA calculation. The pressure–angle as well as the cell parameters relation respect to pressure is employed to study the structural changes under pressure. The obtained N–N bond length at zero pressure is in agreement with the other works. The energy band gap takes on the trend of decreasing below 20 GPa and this trend could result in the reduction of the stability for Sr ( N 3)2 crystal, but at 30 GPa it increases suddenly. And polymorphic transformation is observed. The ionic configuration for Sr ( N 3)2 in the fundamental state is estimated to be Sr +1.200 N -0.200. The charge density of N atom is more sensitive to pressure variation than that of Sr atom.

Prediction of the stability and electronic properties of carbon nanotori synthesized by a high-voltage pulsed discharge in ethanol vapor

2016 ◽  
Vol 50 (4) ◽  
pp. 502-507 ◽  
Author(s):  
O. E. Glukhova ◽  
V. A. Kondrashov ◽  
V. K. Nevolin ◽  
I. I. Bobrinetsky ◽  
G. V. Savostyanov ◽  
...  
Keyword(s):  
Electronic Properties ◽  
High Voltage ◽  
Ethanol Vapor ◽  
Pulsed Discharge ◽  
The Stability

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

Stability, Electronic Properties, and Structural Isomerism in Small Copper Clusters

2012 ◽  
Vol 1479 ◽  
pp. 15-20
Author(s):  
Juan M. Montejano-Carrizales ◽  
Faustino Aguilera-Granja ◽  
Ricardo A. Guirado-López
Keyword(s):  
Electronic Properties ◽  
Density Functional ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Energy Barriers ◽  
Elastic Band ◽  
Experimental Conditions ◽  
Atomic Displacements ◽  
Structural Isomerism ◽  
The Stability

ABSTRACTWe present extensive pseudopotential density functional theory calculations dedicated to analyze the stability, electronic properties, and structural isomerism in Cu6 clusters. We consider structures of different symmetries and charge states. Our total energy calculations reveal a strong competition between two- and three-dimensional atomic arrays, the later being mostly energetically preferred for the anionic structures. The bond lengths and electronic spectra strongly depend on the local atomic environment, a result that is expected to strongly influence the catalytic activity of our clusters. Using the nudged elastic band method we analyze the interconversion processes between different Cu6 isomers. Complex atomic relaxations are obtained when we study the transition between different cluster structures; however relatively small energy barriers of approximately 0.3 eV accompany the atomic displacements. Interestingly, we obtain that by considering positively charged Cu6+ systems we reduce further the energy barriers opposing the interconversion process. The previous results could imply that, under a range of experimental conditions, it should be possible to observe different Cu6cluster structures in varying proportions.

Sign in / Sign up

Export Citation Format

Share Document