scholarly journals Detection of adsorbed transition-metal porphyrins by spin-dependent conductance of graphene nanoribbon

RSC Advances ◽  
2017 ◽  
Vol 7 (46) ◽  
pp. 29112-29121 ◽  
Author(s):  
Peter Kratzer ◽  
Sherif Abdulkader Tawfik ◽  
Xiang Yuan Cui ◽  
Catherine Stampfl
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Transport ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Graphene Nanoribbon ◽  
Functional Theory ◽  
Metal Porphyrins

Electronic transport in a zig-zag-edge graphene nanoribbon (GNR) and its modification by adsorbed transition metal porphyrins is studied by means of density functional theory calculations.

Transition metal-containing molecular devices: controllable single-spin negative differential thermoelectric resistance effects under gate voltages

2019 ◽  
Vol 21 (9) ◽  
pp. 5243-5252 ◽  
Author(s):  
Xifeng Yang ◽  
Fangxin Tan ◽  
Yaojun Dong ◽  
Hailin Yu ◽  
Yushen Liu
Keyword(s):  
Density Functional Theory ◽  
Green Function ◽  
Transition Metal ◽  
Density Functional ◽  
Function Method ◽  
Graphene Nanoribbon ◽  
Molecular Devices ◽  
Functional Theory ◽  
Green Function Method ◽  
Single Spin

Based on the non-equilibrium Green function method combined with density functional theory, we investigate the spin-resolved transport through transition metal (TM) (= Cr, Mn, Fe and Ru)-containing molecular devices in the presence of zigzag graphene nanoribbon (ZGNR) electrodes.

A computational study of hydrogen doping induced metal-to-insulator transition in CaFeO3, SrFeO3, BaFeO3 and SmMnO3

2019 ◽  
Vol 21 (45) ◽  
pp. 25397-25405
Author(s):  
Shukai Yao ◽  
Pilsun Yoo ◽  
Peilin Liao
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
First Principles ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Hydrogen Doping ◽  
Gap Opening ◽  
Metal To Insulator Transition

First principles density functional theory calculations were performed to identify transition metal perovskites CaFeO3, SrFeO3, BaFeO3 and SmMnO3 as promising candidates with large band gap opening upon hydrogen doping.

scholarly journals Water dissociation and association on mirror twin boundaries in two-dimensional MoSe2: insights from density functional theory calculations

2021 ◽  
Author(s):  
Thomas Joseph ◽  
Mahdi Ghorbani-Asl ◽  
Matthias Batzill ◽  
Arkady V Krasheninnikov
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Point Defects ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Dissociation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Functional Theory ◽  
Adsorption And Dissociation

The adsorption and dissociation of water molecules on two-dimensional transition metal dichalco- genides (TMDs) is expected to be dominated by point defects, such as vacancies, and edges. At the same...

scholarly journals Generalised stacking fault energies of copper alloys - density functional theory calculations

2019 ◽  
Vol 55 (2) ◽  
pp. 271-282
Author(s):  
M. Muzyk ◽  
K.J. Kurzydłowski
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Copper Alloys ◽  
Density Functional Theory Calculations ◽  
Stacking Fault ◽  
Alloying Element ◽  
Functional Theory ◽  
Work Hardening Rate ◽  
Stacking Fault Energies

Generalised stacking fault energies of copper alloys have been calculated using density functional theory. Stacking fault energy of copper alloys is correlated with the d?electrons number of transition metal alloying element. The tendency to twiningis also modified by the presence of alloying element in the deformation plane. The results suggest that Cu ?transition metal alloys with such elements as Cr, Mo, W, Mn, Re are expected to exhibit great work hardening rate due to the tendency to emission of the partial dislocations.

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