Ab Initio Studies of Vacancies in (8,0) and (8,8) Single-Walled Carbon and Boron Nitride Nanotubes

2012 ◽  
Vol 12 (9) ◽  
pp. 7030-7036 ◽  
Author(s):  
M. G. Mashapa ◽  
N. Chetty ◽  
S. Sinha Ray
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Boron Nitride Nanotubes ◽  
Single Walled Carbon

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

Engineering Radial Deformations in Single-Walled Carbon and Boron Nitride Nanotubes Using Ultrathin Nanomembranes

ACS Nano ◽  
2012 ◽  
Vol 6 (2) ◽  
pp. 1814-1822 ◽  
Author(s):  
Meng Zheng ◽  
Lian-feng Zou ◽  
Howard Wang ◽  
Cheol Park ◽  
Changhong Ke
Keyword(s):  
Boron Nitride ◽  
Boron Nitride Nanotubes ◽  
Single Walled Carbon

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

Ab Initio Study of TEPA Adsorption on Pristine, Al and Si Doped Carbon and Boron Nitride Nanotubes

2020 ◽  
Vol 30 (11) ◽  
pp. 4297-4310
Author(s):  
Mir Saleh Hoseininezhad-Namin ◽  
Parinaz Pargolghasemi ◽  
Maryam Saadi ◽  
Mohammad Ramezani Taghartapeh ◽  
Nafiseh Abdolahi ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Boron Nitride Nanotubes ◽  
Ab Initio Study ◽  
Si Doped
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