scholarly journals Piezoresistivity of InAsP Nanowires: Role of Crystal Phases and Phosphorus Atoms in Strain-Induced Channel Conductances

Molecules ◽  
2019 ◽  
Vol 24 (18) ◽  
pp. 3249 ◽  
Author(s):  
In Kim ◽  
Han Seul Kim ◽  
Hoon Ryu
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Experimental Studies ◽  
Atomistic Simulations ◽  
Wurtzite Phase ◽  
Strong Electron ◽  
Functional Theory ◽  
Crystal Phases

Strong piezoresistivity of InAsP nanowires is rationalized with atomistic simulations coupled to Density Functional Theory. With a focal interest in the case of the As(75%)-P(25%) alloy, the role of crystal phases and phosphorus atoms in strain-driven carrier conductance is discussed with a direct comparison to nanowires of a single crystal phase and a binary (InAs) alloy. Our analysis of electronic structures presents solid evidences that the strong electron conductance and its sensitivity to external tensile stress are due to the phosphorous atoms in a Wurtzite phase, and the effect of a Zincblende phase is not remarkable. With several solid connections to recent experimental studies, this work can serve as a sound framework for understanding of the unique piezoresistive characteristics of InAsP nanowires.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

scholarly journals Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1281
Author(s):  
Zikri Altun ◽  
Erdi Ata Bleda ◽  
Carl Trindle
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Coordination Number ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Atoms ◽  
Tetragonal Pyramidal ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms in molecules (QTAIM) and the theory of non-covalent interactions (NCI). We establish that H atoms in H2Rh13(CO)243− trianion cannot be considered pentavalent, H atom in HCo6(CO)151− anion cannot be considered hexavalent, and H atom in MgO cannot be considered hexavalent. Instead, one should consider the H atom to be set in an environmental field defined by its 5, 6, and 6 neighbors; with interactions described by QTAIM. This point is further illustrated by the electronic structures and QTAIM parameters of M@C20, M=Ca to Zn. The analysis describes the systematic deformation and restoration of the symmetric fullerene in that series.

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

Probing the electronic structures of Con (n = 1–5) clusters on γ-Al2O3 surfaces using first-principles calculations

2017 ◽  
Vol 19 (5) ◽  
pp. 3679-3687 ◽  
Author(s):  
Tao Yang ◽  
Masahiro Ehara
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Functional Theory

Using density functional theory calculations, we discussed the geometric and electronic structures and nucleation of small Co clusters on γ-Al2O3(100) and γ-Al2O3(110) surfaces.

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

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