Modeling Reaction Pathways of Low Energy Particle Deposition on Polymer Surfaces via First Principle Calculations

2011 ◽  
Vol 115 (19) ◽  
pp. 4976-4987 ◽  
Author(s):  
Michelle Morton ◽  
Joseph Barron ◽  
Travis Kemper ◽  
Susan Sinnott ◽  
Nedialka Iordanova
Keyword(s):  
Particle Deposition ◽  
Low Energy ◽  
Polymer Surfaces ◽  
Reaction Pathways ◽  
First Principle ◽  
Energy Particle ◽  
First Principle Calculations

Modeling reaction pathways of low energy particle deposition on thiophene via ab initio calculations

2011 ◽  
Vol 510 (4-6) ◽  
pp. 197-201 ◽  
Author(s):  
Jasmine D. Crenshaw ◽  
Simon R. Phillpot ◽  
Nedialka Iordanova ◽  
Susan B. Sinnott
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Particle Deposition ◽  
Low Energy ◽  
Reaction Pathways ◽  
Energy Particle

scholarly journals Prediction of low energy phase transition in metal doped MoTe 2 from first principle calculations

2019 ◽  
Vol 125 (20) ◽  
pp. 204303
Author(s):  
Abhinav Kumar ◽  
Alejandro Strachan ◽  
Nicolas Onofrio
Keyword(s):  
Phase Transition ◽  
Low Energy ◽  
First Principle ◽  
First Principle Calculations ◽  
Metal Doped

Theoretical Analysis of the DOS and Band Structural Properties of Ti1-XSnxO2 Solid Solutions

2012 ◽  
Vol 465 ◽  
pp. 33-36
Author(s):  
Zhi Dong Lin ◽  
Wen Long Song ◽  
Ju Cheng Zheng
Keyword(s):  
Band Gap ◽  
Solid Solutions ◽  
Density Functional ◽  
Wide Band ◽  
Low Energy ◽  
Low Density ◽  
First Principle ◽  
Wide Band Gap ◽  
Functional Theory ◽  
First Principle Calculations

The band structure and density of states (DOS) of Ti1-xSnxO2 solid solutions with x=0, 1/8, 1/4, 1/2 and 1 were investigated by means of the first-principle calculations based on density functional theory. The result indicated that band gap and Fermi level of TiO2-SnO2 vary continuously from those of pure TiO2 to those of Sn content increasing. In addition, the DOS moves towards low energy and the bang gap is broadened with growing value of x. The wide band gap and the low density of the states in the conduction band result in the enhancement of photoactivity in Ti1-xSnxO2.

scholarly journals Effect of Ag Doping on the Electronic Structure and Optical Properties of ZnO(0001) Surface

2018 ◽  
Vol 142 ◽  
pp. 01008
Author(s):  
Qian Xiang ◽  
Shutao Zhao ◽  
Yanning Wu ◽  
Guangdong Liu
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Geometrical Structure ◽  
Electron Transition ◽  
Low Energy ◽  
The Other ◽  
First Principle ◽  
Ag Doping ◽  
First Principle Calculations ◽  
Doped Zno

Using first-principle calculations, the geometrical structure, the electronic and optical properties of Ag-doped ZnO(0001) surface have been investigated. We found that Ag-doped ZnO(0001) surface is more easily formed on the first layer. On the other hand, the doped surface has gradually become an equipotential body, showing obvious metallic characteristics. We found that a new peak appeared in the low energy region after Ag doping, which was mainly due to the electron transition between the two orbital levels of Ag-4d and O-2p.

scholarly journals A First-Principle Study of Monolayer Transition Metal Carbon Trichalcogenides

2021 ◽  
Author(s):  
Muhammad Yar Khan ◽  
Yan Liu ◽  
Tao Wang ◽  
Hu Long ◽  
Miaogen Chen ◽  
...  
Keyword(s):  
Phonon Dispersion ◽  
Magnetic Ordering ◽  
Dimensional Structure ◽  
First Principle ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Half Metallic ◽  
First Principle Calculations ◽  
Potential Applications ◽  
External Strain

AbstractMonolayer MnCX3 metal–carbon trichalcogenides have been investigated by using the first-principle calculations. The compounds show half-metallic ferromagnetic characters. Our results reveal that their electronic and magnetic properties can be altered by applying uniaxial or biaxial strain. By tuning the strength of the external strain, the electronic bandgap and magnetic ordering of the compounds change and result in a phase transition from the half-metallic to the semiconducting phase. Furthermore, the vibrational and thermodynamic stability of the two-dimensional structure has been verified by calculating the phonon dispersion and molecular dynamics. Our study paves guidance for the potential applications of these two mono-layers in the future for spintronics and straintronics devices.

scholarly journals Quantitative Evaluations of Hydrogen Diffusivity in V-X (X = Cr, Al, Pd) Alloy Membranes Based on Hydrogen Chemical Potential

Membranes ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 67
Author(s):  
Asuka Suzuki ◽  
Hiroshi Yukawa
Keyword(s):  
Nearest Neighbor ◽  
Chemical Potential ◽  
Hydrogen Permeability ◽  
First Principle ◽  
Hydrogen Diffusivity ◽  
Hydrogen Atoms ◽  
First Principle Calculations ◽  
Blocking Effects ◽  
Pd Alloy ◽  
Quantitative Evaluations

Vanadium (V) has higher hydrogen permeability than Pd-based alloy membranes but exhibits poor resistance to hydrogen-induced embrittlement. The alloy elements are added to reduce hydrogen solubility and prevent hydrogen-induced embrittlement. To enhance hydrogen permeability, the alloy elements which improve hydrogen diffusivity in V are more suitable. In the present study, hydrogen diffusivity in V-Cr, V-Al, and V-Pd alloy membranes was investigated in view of the hydrogen chemical potential and compared with the previously reported results of V-Fe alloy membranes. The additions of Cr and Fe to V improved the mobility of hydrogen atoms. In contrast, those of Al and Pd decreased hydrogen diffusivity. The first principle calculations revealed that the hydrogen atoms cannot occupy the first-nearest neighbor T sites (T1 sites) of Al and Pd in the V crystal lattice. These blocking effects will be a dominant contributor to decreasing hydrogen diffusivity by the additions of Al and Pd. For V-based alloy membranes, Fe and Cr are more suitable alloy elements compared with Al and Pd in view of hydrogen diffusivity.

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