Rectifying properties of a boron/nitrogen-doped C131-based molecular junction: A first-principles study

Physica B Condensed Matter ◽

10.1016/j.physb.2011.09.123 ◽

2012 ◽

Vol 407 (1) ◽

pp. 73-76 ◽

Author(s):

P. Zhao ◽

D.S. Liu ◽

M. Yuan

Keyword(s):

First Principles ◽

Molecular Junction ◽

Nitrogen Doped ◽

First Principles Study ◽

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A First Principles Study of Interaction of Water with Boron–Nitrogen Doped Adamantane Nano Block

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2015.3973 ◽

2015 ◽

Vol 12 (8) ◽

pp. 1882-1887 ◽

Author(s):

Alireza Rastkar ◽

Jafar Azamat ◽

Jaber Jahanbin Sardroodi ◽

Elnaz Mazaher ◽

Sadegh Afshari

Keyword(s):

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

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First-principles study of the magnetic properties of nitrogen-doped alkaline earth metal oxides

Physica B Condensed Matter ◽

10.1016/j.physb.2011.08.044 ◽

2012 ◽

Vol 407 (15) ◽

pp. 2875-2878 ◽

Author(s):

Masayoshi Seike ◽

Van An Dinh ◽

Kazunori Sato ◽

Hiroshi Katayama Yoshida

Keyword(s):

Magnetic Properties ◽

Metal Oxides ◽

First Principles ◽

Alkaline Earth ◽

Earth Metal ◽

Alkaline Earth Metal ◽

Nitrogen Doped ◽

First Principles Study ◽

Alkaline Earth Metal Oxides

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Why Do Boron and Nitrogen Doped α- and γ-Graphyne Exhibit Different Oxygen Reduction Mechanism? A First-Principles Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b02505 ◽

2015 ◽

Vol 119 (21) ◽

pp. 11493-11498 ◽

Author(s):

Xin Chen ◽

Qingan Qiao ◽

Li An ◽

Dingguo Xia

Keyword(s):

Oxygen Reduction ◽

First Principles ◽

Reduction Mechanism ◽

Nitrogen Doped ◽

First Principles Study ◽

Oxygen Reduction Mechanism

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First-principles study of the electronic transport properties of a C131 -based molecular junction

Solid State Communications ◽

10.1016/j.ssc.2011.07.007 ◽

2011 ◽

Vol 151 (20) ◽

pp. 1424-1427 ◽

Author(s):

Peng Zhao ◽

Desheng Liu

Keyword(s):

Transport Properties ◽

Electronic Transport ◽

First Principles ◽

Molecular Junction ◽

Electronic Transport Properties ◽

First Principles Study

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First principles study of a heavily nitrogen-doped (10,0) carbon nanotube

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2018.06.003 ◽

2018 ◽

Vol 103 ◽

pp. 201-207 ◽

Author(s):

Mohsen Jamshidi ◽

Mostafa Razmara ◽

Banafsheh Nikfar ◽

Masoud Amiri

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study

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Improving hydrogen evolution reaction performance by combining ditungsten carbide and nitrogen-doped graphene: A first-principles study

Carbon ◽

10.1016/j.carbon.2020.10.003 ◽

2021 ◽

Vol 172 ◽

pp. 122-131

Author(s):

Bo Zhang ◽

Xiuli Fu ◽

Li Song ◽

Xiaojun Wu

Keyword(s):

Hydrogen Evolution ◽

Hydrogen Evolution Reaction ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Reaction Performance

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Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study

Journal of Materials Chemistry ◽

10.1039/c2jm00166g ◽

2012 ◽

Vol 22 (18) ◽

pp. 8911 ◽

Author(s):

Congcong Ma ◽

Xiaohong Shao ◽

Dapeng Cao

Keyword(s):

Lithium Ion Batteries ◽

First Principles ◽

Anode Materials ◽

Graphene Nanosheets ◽

Lithium Ion ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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First principles study on the boron–nitrogen domains segregated within (5,5) and (8,0) single-wall carbon nanotubes: Formation energy, electronic structure and reactivity

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.07.004 ◽

2012 ◽

Vol 996 ◽

pp. 11-20 ◽

Author(s):

Nabanita Saikia ◽

Ramesh C. Deka

Keyword(s):

Carbon Nanotubes ◽

Electronic Structure ◽

First Principles ◽

Formation Energy ◽

Single Wall Carbon Nanotubes ◽

Single Wall Carbon ◽

First Principles Study ◽

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First-Principles Study of Boron- and Nitrogen-Doped Graphene in the Presence of Point Surface Defects

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2013.3171 ◽

2013 ◽

Vol 10 (9) ◽

pp. 2080-2087 ◽

Author(s):

Khaldoun Tarawneh ◽

Nabil Al-Aqtash

Keyword(s):

First Principles ◽

Surface Defects ◽

Nitrogen Doped ◽

First Principles Study ◽

Nitrogen Doped Graphene ◽

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Structural stability and O2 dissociation on nitrogen-doped graphene with transition metal atoms embedded: A first-principles study

AIP Advances ◽

10.1063/1.4922841 ◽

2015 ◽

Vol 5 (6) ◽

pp. 067136 ◽

Author(s):

Mingye Yang ◽

Lu Wang ◽

Min Li ◽

Tingjun Hou ◽

Youyong Li

Keyword(s):

Transition Metal ◽

Structural Stability ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

O2 Dissociation

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