Ab Initio Study of Interfacial Structure Transformation of Amorphous Carbon Catalyzed by Ti, Cr, and W Transition Layers

2017 ◽  
Vol 9 (47) ◽  
pp. 41115-41119 ◽  
Author(s):  
Xiaowei Li ◽  
Lei Li ◽  
Dong Zhang ◽  
Aiying Wang
Keyword(s):  
Ab Initio ◽  
Amorphous Carbon ◽  
Interfacial Structure ◽  
Structure Transformation ◽  
Ab Initio Study ◽  
Transition Layers

scholarly journals An ab initio study of the nickel-catalyzed transformation of amorphous carbon into graphene in rapid thermal processing

Nanoscale ◽  
2016 ◽  
Vol 8 (18) ◽  
pp. 9746-9755 ◽  
Author(s):  
Shuang Chen ◽  
Wei Xiong ◽  
Yun Shen Zhou ◽  
Yong Feng Lu ◽  
Xiao Cheng Zeng
Keyword(s):  
Ab Initio ◽  
Viscous Liquid ◽  
Amorphous Carbon ◽  
Thermal Processing ◽  
Rapid Thermal Processing ◽  
Ab Initio Study

The fast formation of defective graphitic C structures and the easy evaporation of surplus Ni atoms with excess C atoms are likely attributed to the formation of a viscous-liquid-like Ni–C solution and the faster diffusion of C atoms in Ni at 1200 K.

scholarly journals Effects of the c-Si/a-SiO2 interfacial atomic structure on its band alignment: an ab initio study

2017 ◽  
Vol 19 (48) ◽  
pp. 32617-32625 ◽  
Author(s):  
Fan Zheng ◽  
Hieu H. Pham ◽  
Lin-Wang Wang
Keyword(s):  
Ab Initio ◽  
Atomic Structure ◽  
Band Alignment ◽  
Interfacial Structure ◽  
Band Offset ◽  
Ab Initio Study

The band offset of the c-Si/a-SiO2 interface does not depend on the details of the interfacial structure.

Amorphous carbon at low densities: An ab initio study

Carbon ◽  
2017 ◽  
Vol 115 ◽  
pp. 532-538 ◽  
Author(s):  
Bishal Bhattarai ◽  
D.A. Drabold
Keyword(s):  
Ab Initio ◽  
Amorphous Carbon ◽  
Ab Initio Study

An ab initio study of Se-reacted GaAs(0 0 1) surfaces

1998 ◽  
Vol 184-185 (1-2) ◽  
pp. 80-84 ◽  
Author(s):  
W Faschinger
Keyword(s):  
Ab Initio ◽  
Ab Initio Study

Carrier Transport in 2-D Materials: an Ab Initio Study

2019 ◽  
Author(s):  
Mathieu Luisier ◽  
Aron Szabo ◽  
Cedric Klinkert ◽  
Christian Stieger ◽  
Martin Rau ◽  
...  
Keyword(s):  
Ab Initio ◽  
Carrier Transport ◽  
Ab Initio Study

Ion solvation by dipolar aprotic solvents. An ab initio study

1987 ◽  
Vol 52 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Petr Kyselka ◽  
Zdeněk Havlas ◽  
Ivo Sláma
Keyword(s):  
Ab Initio ◽  
Geometry Optimization ◽  
Molecular Structures ◽  
Dimethyl Sulphoxide ◽  
Ion Solvation ◽  
Interaction Energies ◽  
Ab Initio Study ◽  
Solvation Energies ◽  
Dipolar Aprotic Solvents ◽  
Complete Geometry Optimization

The paper deals with the solvation of Li+, Be2+, Na+, Mg2+, and Al3+ ions in dimethyl sulphoxide, dimethylformamide, acetonitrile, and water. The ab initio quantum chemical method was used to calculate the solvation energies, molecular structures, and charge distributions for the complexes water···ion, acetonitrile···ion, dimethyl sulphoxide···ion, and dimethylformamide···ion. The interaction energies were corrected for the superposition error. Complete geometry optimization was performed for the complex water···ion. Some generalizations are made on the basis of the results obtained.

An ab initio study of the structural and mechanical alterations of Ti-Nb alloys

2018 ◽  
Vol 124 (24) ◽  
pp. 245102 ◽  
Author(s):  
J. J. Gutiérrez Moreno ◽  
D. G. Papageorgiou ◽  
G. A. Evangelakis ◽  
Ch. E. Lekka
Keyword(s):  
Ab Initio ◽  
Ab Initio Study
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