Halogen-Bond-Based Molecular Self-Assembly on Graphene Surface: A First-Principles Study

2017 ◽  
Vol 121 (8) ◽  
pp. 4451-4461 ◽  
Author(s):  
Shaoze Zhang ◽  
Yunxiang Lu ◽  
Yuchen Zhang ◽  
Changjun Peng ◽  
Honglai Liu
Keyword(s):  
First Principles ◽  
Self Assembly ◽  
Halogen Bond ◽  
Graphene Surface ◽  
First Principles Study

Graphene surface induced specific self-assembly of poly(3-hexylthiophene) for nanohybrid optoelectronics: from first-principles calculation to experimental characterizations

Soft Matter ◽  
2013 ◽  
Vol 9 (22) ◽  
pp. 5355 ◽  
Author(s):  
Do Hwan Kim ◽  
Hyo Sug Lee ◽  
Hyeon-Jin Shin ◽  
Yoon-Su Bae ◽  
Kang-Hyuck Lee ◽  
...  
Keyword(s):  
First Principles ◽  
Self Assembly ◽  
First Principles Calculation ◽  
Graphene Surface

First-Principles Study of the Reaction Mechanism of CHO + H on Graphene Surface

2019 ◽  
Vol 123 (26) ◽  
pp. 5633-5639 ◽  
Author(s):  
Megumi Kayanuma ◽  
Mitsuo Shoji ◽  
Kenji Furuya ◽  
Katsumasa Kamiya ◽  
Yuri Aikawa ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
First Principles ◽  
Graphene Surface ◽  
First Principles Study

Strain tuned high thermal conductivity in boron phosphide at nanometer length scales – a first-principles study

2020 ◽  
Vol 22 (36) ◽  
pp. 20914-20921 ◽  
Author(s):  
Rajmohan Muthaiah ◽  
Jivtesh Garg
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
High Thermal Conductivity ◽  
Biaxial Strain ◽  
Length Scales ◽  
First Principles Study ◽  
Boron Phosphide

We report novel pathways to significantly enhance the thermal conductivity at nanometer length scales in boron phosphide through biaxial strain.

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