Ab initio theoretical study of non-covalent adsorption of aromatic molecules on boron nitride nanotubes

2011 ◽  
Vol 13 (24) ◽  
pp. 11766 ◽  
Author(s):  
Yu Zhao ◽  
Xiaojun Wu ◽  
Jinlong Yang ◽  
Xiao Cheng Zeng
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Theoretical Study ◽  
Boron Nitride Nanotubes ◽  
Aromatic Molecules

scholarly journals Armchair Boron Nitride nanotubes—heterocyclic molecules interactions: A computational description

2015 ◽  
Vol 13 (1) ◽  
Author(s):  
Ernesto Chigo Anota ◽  
Gregorio Hernández Cocoletzi ◽  
Andres Manuel Garay Tapia
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Boron Nitride Nanotubes ◽  
Functional Theory ◽  
Heterocyclic Molecules ◽  
Non Covalent Interactions ◽  
Covalent Interactions

AbstractAb-initio calculations using density functional theory (DFT) are used to investigate the non-covalent interactions between single wall armchair boron nitride nanotubes (BNNTs) with open ends and several heterocyclic molecules: thiophene (T; C

Theoretical Study of Boron Nitride Nanotubes with Armchair Forms

2013 ◽  
Vol 21 (5) ◽  
pp. 381-393 ◽  
Author(s):  
M. Monajjemi ◽  
M. Seyed Hosseini ◽  
F. Molaamin
Keyword(s):  
Boron Nitride ◽  
Theoretical Study ◽  
Boron Nitride Nanotubes

Dispersion of Boron Nitride Nanotubes in Aqueous Solution by Simple Aromatic Molecules

2014 ◽  
Vol 14 (4) ◽  
pp. 3028-3033 ◽  
Author(s):  
Dukeun Kim ◽  
Toshiki Sawada ◽  
Chunyi Zhi ◽  
Yoshio Bando ◽  
Dmitri Golberg ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Aromatic Molecules

scholarly journals Theoretical study on interaction of hydrogen with single-walled boron nitride nanotubes. II. Collision, storage, and adsorption

2005 ◽  
Vol 123 (11) ◽  
pp. 114704 ◽  
Author(s):  
Sang Soo Han ◽  
Jeung Ku Kang ◽  
Hyuck Mo Lee ◽  
Adri C. T. van Duin ◽  
William A. Goddard
Keyword(s):  
Boron Nitride ◽  
Theoretical Study ◽  
Boron Nitride Nanotubes

scholarly journals Fluorination-induced magnetism in boron nitride nanotubes from ab initio calculations

2008 ◽  
Vol 92 (10) ◽  
pp. 102515 ◽  
Author(s):  
Feng Li ◽  
Zhonghua Zhu ◽  
Xiangdong Yao ◽  
Gaoqing Lu ◽  
Mingwen Zhao ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boron Nitride Nanotubes
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