Calcium-decorated carbon nanostructures for the selective capture of carbon dioxide

2016 ◽  
Vol 18 (42) ◽  
pp. 29086-29091 ◽  
Author(s):  
Jahyun Koo ◽  
Hyeonhu Bae ◽  
Lei Kang ◽  
Bing Huang ◽  
Hoonkyung Lee
Keyword(s):  
Carbon Dioxide ◽  
First Principles ◽  
Carbon Nanostructures ◽  
Graphene Nanoribbons ◽  
First Principles Calculations ◽  
Carbon Dioxide Adsorption ◽  
Zigzag Graphene Nanoribbons

First-principles calculations of carbon dioxide adsorption on Ca-decorated nanostructures were performed to examine the feasibility of using the nanostructures for the selective capture of carbon dioxide. Ca-decorated nanostructures, such as zigzag graphene nanoribbons and graphyne, can serve as highly selective CO2 capture materials.

Electron Transport in Zigzag Graphene Nanoribbons with a Tetra-Vacancy Complex: A Perfect Spin Filter

2014 ◽  
Vol 937 ◽  
pp. 207-213 ◽  
Author(s):  
Wei Lu ◽  
San Huang Ke
Keyword(s):  
Electronic Structure ◽  
Electron Transport ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Wide Energy Range ◽  
First Principles Calculations ◽  
Spin Filter ◽  
Spin Polarized ◽  
Wide Energy ◽  
Zigzag Graphene Nanoribbons

A novel doping scheme for graphene was recently realized experimentally by creating different vacancy complexes doped with a transition metal (TM) atom [nanoLett. 12, 141 (2012)]. This provides a new reliable way to modifying the electronic structure and transport property of graphene. Here, we show, by performing first-principles calculations, that the defect complex of TM@V4(a TM atom doped tetra-vacancy) in zigzag graphene nanoribbons (ZGNRs) can lead to a 100% spin-polarized electron transport in a wide energy range around the Fermi energy. Analyses show that this is due to the particular atomic structure of the TM@V4complex regardless of the species of the TM atom.

scholarly journals Screening effects on the field enhancement factor of zigzag graphene nanoribbon arrays: a first-principles study

2018 ◽  
Vol 20 (21) ◽  
pp. 14627-14634 ◽  
Author(s):  
Han Hu ◽  
Tzu-Chien Lin ◽  
Tsan-Chuen Leung ◽  
Wan-Sheng Su
Keyword(s):  
Field Emission ◽  
First Principles ◽  
Enhancement Factor ◽  
Graphene Nanoribbons ◽  
Field Enhancement ◽  
First Principles Calculations ◽  
Screening Effect ◽  
Field Screening ◽  
Field Emission Properties ◽  
Zigzag Graphene Nanoribbons

The field screening effect on the electronic and field-emission properties of zigzag graphene nanoribbons (ZGNRs) has been studied using first-principles calculations.

scholarly journals Strain and screening effects on field emission properties of armchair graphene nanoribbon arrays: a first-principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (40) ◽  
pp. 22625-22634 ◽  
Author(s):  
Han Hu ◽  
Siow Mean Loh ◽  
Tsan-Chuen Leung ◽  
Ming-Chieh Lin
Keyword(s):  
Field Emission ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
Local Density ◽  
First Principles Calculations ◽  
Emission Properties ◽  
Field Emission Properties ◽  
Armchair Graphene Nanoribbons ◽  
Armchair Graphene Nanoribbon ◽  
Armchair Graphene

The field screening effect on the field-emission properties of armchair graphene nanoribbons (AGNRs) under strain has been studied using first-principles calculations with local density approximation (LDA).

scholarly journals Geometric, magnetic and electronic properties of folded graphene nanoribbons

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 64852-64860 ◽  
Author(s):  
Shen-Lin Chang ◽  
Bi-Ru Wu ◽  
Po-Hua Yang ◽  
Ming-Fa Lin
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Graphene Nanoribbons ◽  
First Principles Calculations

Geometric, magnetic and electronic properties of folded graphene nanoribbons (GNRs) are investigated by first-principles calculations.

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