Tuning the electronic properties of graphene oxide nanoribbons with armchair edges through lithium doping

RSC Advances ◽  
2016 ◽  
Vol 6 (44) ◽  
pp. 38135-38139 ◽  
Author(s):  
Weihua Wang ◽  
Cuilan Zhao ◽  
Peifang Li
Keyword(s):  
Density Functional Theory ◽  
Graphene Oxide ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Graphene Oxide Nanoribbons ◽  
Lithium Doping ◽  
Armchair Graphene

The electronic properties of armchair graphene oxide nanoribbons doped with lithium atoms at one-edge, centre and both-edge, in comparison with the H-terminated cases are investigated using density functional theory.

Geometric, electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters: A first-principles study

2021 ◽  
Author(s):  
Wei-Feng Xie ◽  
Hao-Ran Zhu ◽  
Shi-Hao Wei
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Inverse Design ◽  
Functional Theory ◽  
First Principles Study

The structural evolutions and electronic properties of Au$_l$Pt$_m$ ($l$+$m$$\leqslant$10) clusters are investigated by using the first$-$principles methods based on density functional theory (DFT). We use Inverse design of materials by...

Germanene: a new electronic gas sensing material

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102264-102271 ◽  
Author(s):  
Sanjeev K. Gupta ◽  
Deobrat Singh ◽  
Kaptansinh Rajput ◽  
Yogesh Sonvane
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Gas Sensing ◽  
Functional Theory ◽  
Adsorption Characteristics ◽  
Sensing Material ◽  
Gas Molecules

The structural stability and electronic properties of the adsorption characteristics of several toxic gas molecules (NH3, SO2 and NO2) on a germanene monolayer were investigated using density functional theory (DFT) based on an ab initio method.

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