Endohedral metallofullerenes, M@C60 (M = Ca, Na, Sr): selective adsorption and sensing of open-shell NOx gases

2016 ◽  
Vol 18 (31) ◽  
pp. 21315-21321 ◽  
Author(s):  
Sherif Abdulkader Tawfik ◽  
X. Y. Cui ◽  
S. P. Ringer ◽  
C. Stampfl
Keyword(s):  
Density Functional Theory ◽  
Gas Sensors ◽  
Potential Application ◽  
Density Functional ◽  
Selective Adsorption ◽  
Open Shell ◽  
Functional Theory ◽  
Endohedral Metallofullerenes ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Based on density-functional theory and non-equilibrium Green's function calculations, we demonstrate that endohedral metallofullerenes (EMFs) are reactive to open-shell gases, and therefore have the potential application as selective open-shell gas sensors.

scholarly journals Giant magnetoresistance and spin Seebeck coefficient in zigzag α-graphyne nanoribbons

Nanoscale ◽  
2014 ◽  
Vol 6 (19) ◽  
pp. 11121-11129 ◽  
Author(s):  
Ming-Xing Zhai ◽  
Xue-Feng Wang ◽  
P. Vasilopoulos ◽  
Yu-Shen Liu ◽  
Yao-Jun Dong ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Seebeck Coefficient ◽  
Thermoelectric Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Giant Magnetoresistance ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

We investigate the spin-dependent electric and thermoelectric properties of ferromagnetic zigzag α-graphyne nanoribbons (ZαGNRs) using density-functional theory combined with non-equilibrium Green's function method.

scholarly journals Electronic and transport properties of carbon and boron-nitride ferrocene nanopeapods

2014 ◽  
Vol 2 (46) ◽  
pp. 10017-10030 ◽  
Author(s):  
Guiling Zhang ◽  
Sun Peng ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Boron Nitride ◽  
Transport Properties ◽  
Density Functional ◽  
Boron Nitride Nanotube ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic and transport properties of novel ferrocene based carbon nanotube (CNT) and boron-nitride nanotube (BNNT) nanopeapods, including Fe(Cp)2@CNT, Fe2(Cp)3@CNT, Fe(Cp)2@BNNT, and Fe2(Cp)3@BNNT (where Cp refers as cyclopentadiene), are investigated using the density functional theory and non-equilibrium Green's function methods.

Spin transport properties in lower n-acene–graphene nanojunctions

2015 ◽  
Vol 17 (17) ◽  
pp. 11292-11300 ◽  
Author(s):  
Dongqing Zou ◽  
Bin Cui ◽  
Xiangru Kong ◽  
Wenkai Zhao ◽  
Jingfen Zhao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Density Functional ◽  
Spin Transport ◽  
Graphene Nanoribbon ◽  
Function Technique ◽  
Functional Theory ◽  
Spin Polarized ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

A series of n-acene–graphene (n = 3, 4, 5, 6) devices, in which n-acene molecules are sandwiched between two zigzag graphene nanoribbon (ZGNR) electrodes, are modeled through the spin polarized density functional theory combined with the non-equilibrium Green's function technique.

Electronic and transport properties of PSi@MoS2 nanocables

2016 ◽  
Vol 18 (6) ◽  
pp. 4333-4344
Author(s):  
Cuicui Sun ◽  
Guiling Zhang ◽  
Yan Shang ◽  
Zhao-Di Yang ◽  
Xiaojun Sun
Keyword(s):  
Density Functional Theory ◽  
Green’S Function ◽  
Transport Properties ◽  
Green's Function ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Electronic structures and transport properties of prototype MoS2 nanotube (15, 0) nanocables, including undoped PSi@MoS2 and B- and P-doped PSi@MoS2 (where PSi refers to polysilane), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods.

scholarly journals Electronic and transport properties of zigzag phosphorene nanoribbons with nonmetallic atom terminations

RSC Advances ◽  
2020 ◽  
Vol 10 (3) ◽  
pp. 1400-1409 ◽  
Author(s):  
L. Sun ◽  
Z. H. Zhang ◽  
H. Wang ◽  
M. Li
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Electronic Properties ◽  
Green's Function ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium ◽  
First Principles Method

Using the first-principles method based on density-functional theory and non-equilibrium Green's function, the electronic properties of zigzag ZPNRs terminated with NM atoms, as well as a pristine case, were studied systematically.

Spin-resolved transport properties in zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations

RSC Advances ◽  
2016 ◽  
Vol 6 (18) ◽  
pp. 15008-15015 ◽  
Author(s):  
Dan Zhang ◽  
Mengqiu Long ◽  
Xiaojiao Zhang ◽  
Jun Ouyang ◽  
Hui Xu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Green's Function ◽  
Density Functional ◽  
Function Method ◽  
Functional Theory ◽  
Spin Polarized ◽  
The Stability ◽  
Non Equilibrium Green’S Function ◽  
Non Equilibrium

Using the non-equilibrium Green's function method and spin-polarized density functional theory, we investigate the stability and spin-resolved transport properties of zigzag α-graphyne nanoribbons with symmetric and asymmetric edge fluorinations.

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