Solubility model of metal complex in ionic liquids from first principle calculations

A predictive model based on first principles calculations has been proposed to study the solid–liquid equilibria comprising of metal complexes and ionic liquids.

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The thermal stability of FAPbBr3 nanocrystals from temperature-dependent photoluminescence and first-principles calculations

RSC Advances ◽

10.1039/d0ra07668f ◽

2020 ◽

Vol 10 (72) ◽

pp. 44373-44381

Author(s):

Xiaozhe Wang ◽

Qi Wang ◽

Zhijun Chai ◽

Wenzhi Wu

Keyword(s):

First Principles ◽

First Principle ◽

First Principles Calculations ◽

Temperature Dependent ◽

Time Resolved ◽

First Principle Calculations ◽

Steady State Time ◽

Time Resolved Photoluminescence ◽

Thermal Stability Of ◽

Temperature Dependent Photoluminescence

The thermal properties of FAPbBr3 perovskite nanocrystals (PNCs) is investigated by use of temperature-dependent steady-state/time-resolved photoluminescence and first-principle calculations.

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Accelerated materials design of Na0.5Bi0.5TiO3 oxygen ionic conductors based on first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c5cp02181b ◽

2015 ◽

Vol 17 (27) ◽

pp. 18035-18044 ◽

Cited By ~ 63

Author(s):

Xingfeng He ◽

Yifei Mo

Keyword(s):

First Principles ◽

Materials Design ◽

First Principle ◽

First Principles Calculations ◽

Ionic Conductors ◽

First Principle Calculations

First principle calculations are performed to accelerate the design of new oxygen ionic conductors.

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Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

RSC Advances ◽

10.1039/c8ra04959a ◽

2018 ◽

Vol 8 (50) ◽

pp. 28693-28699 ◽

Cited By ~ 14

Author(s):

Shuanglun Wang ◽

Yong Pan ◽

Yuanpeng Wu ◽

Yuanhua Lin

Keyword(s):

Thermodynamic Properties ◽

First Principles ◽

First Principle ◽

First Principles Calculations ◽

First Principle Calculations ◽

Insight Into

The electronic and thermodynamic properties of NbSi2 with four structures (C40, C11b, C54 and C49) were studied in terms of first-principle calculations.

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Understanding the electrochemical properties of bulk phase and surface structures of Na3TMPO4CO3 (TM = Fe, Mn, Co, Ni) from first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp01355b ◽

2020 ◽

Vol 22 (43) ◽

pp. 25325-25334

Author(s):

Yuhan Li ◽

Shuwei Tang ◽

Jingping Zhang ◽

Koichi Yamashita ◽

Lei Ni

Keyword(s):

Electrochemical Performance ◽

Electrochemical Properties ◽

First Principles ◽

Specific Area ◽

Bulk Phase ◽

Surface Structures ◽

First Principle ◽

First Principles Calculations ◽

First Principle Calculations

First-principle calculations suggest that enlarging the specific area of surfaces (110), (101) and (12−1) can enhance the electrochemical performance of Na3MnPO4CO3.

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Accurate thermochemistry for transition metal complexes from first-principles calculations

The Journal of Chemical Physics ◽

10.1063/1.3160667 ◽

2009 ◽

Vol 131 (2) ◽

pp. 024106 ◽

Cited By ~ 77

Author(s):

Nathan J. DeYonker ◽

T. Gavin Williams ◽

Adam E. Imel ◽

Thomas R. Cundari ◽

Angela K. Wilson

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

First Principles ◽

First Principles Calculations

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Intrinsic Brittlement of Mo3Si by First-Principle Calculations

Materials Science Forum ◽

10.4028/www.scientific.net/msf.747-748.63 ◽

2013 ◽

Vol 747-748 ◽

pp. 63-68 ◽

Cited By ~ 2

Author(s):

Lai Qi Zhang ◽

Wei Du ◽

Meng Wang ◽

Yong Ming Hou ◽

Xiao Dong Ni ◽

...

Keyword(s):

First Principles ◽

Electronic Structures ◽

Formation Energy ◽

Covalent Bonding ◽

First Principle ◽

Nearest Neighbour ◽

Experiment Data ◽

First Principle Calculations ◽

Strong Covalent Bonding ◽

Good Agreement

First-principles method has been used to study the intrinsic brittlement of Mo3Si. The crystal constants, formation energy, cohesive energy, electronic structure, elastic constants of Mo3Si were calculated. The results were in good agreement with experiment data. Electronic structures showed that the strong covalent bonding between the nearest neighbour Mo atoms, which arrange perpendicularly each other, leads to embrittlement of Mo3Si.

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SiGe Epitaxial Films with Dislocations for the Switchable Memory: the Accurate First-Principle Calculations

Фізика і хімія твердого тіла ◽

10.15330/pcss.20.3.247-256 ◽

2019 ◽

Vol 20 (3) ◽

pp. 247-256

Author(s):

R.M. Balabai ◽

D.V. Zalevskyi

Keyword(s):

Cross Sections ◽

First Principles ◽

Random Access ◽

Resistive Random Access Memory ◽

Epitaxial Films ◽

First Principle ◽

Electronic Subsystem ◽

Access Memory ◽

First Principle Calculations ◽

Valence Electrons

The methods of the theory of the functional of electron density and pseudopotential from the first principles btained the characteristics of an electronic subsystem of the RRAM (Resistive Random Access Memory) layer constructed on the basis of epitaxial films Si0.9Ge0.1 with dislocations and embedded in them silver atoms. The spatial distributions of the density of valence electrons and their cross sections within the cell, the distribution of the density of electronic states, and electric charges in the vicinity of the silicon atoms in different atomic environments are calculated. It is investigated how changes in the electronic subsystem of investigated objects influence the change of their properties from non-conducting to conducting ones.

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Carbon phosphide nanosheets and nanoribbons: insights on modulating their electronic properties by first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03615c ◽

2020 ◽

Vol 22 (39) ◽

pp. 22520-22528

Author(s):

Tong Chen ◽

Huili Li ◽

Yuyuan Zhu ◽

Desheng Liu ◽

Guanghui Zhou ◽

...

Keyword(s):

Band Gap ◽

Electronic Properties ◽

Electronic Transport ◽

First Principles ◽

Axial Strain ◽

Band Gaps ◽

First Principle ◽

First Principles Calculations ◽

Tunable Band Gap

We investigate the tunable band-gap semiconductor characteristics and electronic transport behaviors of 2D and quasi-1D CP derivatives by using first-principle methods. With bi-axial strain, the band gaps display an incremental trend from compression to stretching.

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A first principles investigation of the NO oxidation mechanism on Pt/γ-Al2O3

RSC Advances ◽

10.1039/c6ra20559c ◽

2016 ◽

Vol 6 (105) ◽

pp. 102914-102923 ◽

Cited By ~ 9

Author(s):

Hongwei Gao

Keyword(s):

Catalytic Activity ◽

First Principles ◽

Oxidation Mechanism ◽

No Oxidation ◽

Catalytic Process ◽

First Principle ◽

First Principle Calculations

We report first principle calculations about the NO oxidation mechanism on Ptn/γ-Al2O3(110) with an aim to improve the understanding of the catalytic activity and the catalytic process.

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First-Principle Study of Effect of Strain on the Band Structure of Germanane Monolayer

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.787.25 ◽

2018 ◽

Vol 787 ◽

pp. 25-30

Author(s):

Lei Liu ◽

Yan Ju Ji ◽

Yi Fan Liu

Keyword(s):

Band Structure ◽

Band Gap ◽

First Principles ◽

Density Functional ◽

Catalytic Properties ◽

Significant Implication ◽

First Principle ◽

First Principles Calculations ◽

Biaxial Strain ◽

Functional Theory

The effect of strain on the band structure of the GeH monolayer has been investigated by first-principles calculations based on density functional theory. The results show that the change of the band gap under the zigzag strain, the armchair strain and the biaxial strain is nonlinear. The effect of the biaxial strain on the band gap is the most obvious. In addition, the changes of energy under the three kinds of strain are asymmetric and the biaxial strain make the energy change the most. This work has significant implication of strain to tune optical catalytic properties of GeH monolayer.

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