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

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

Diamond Nucleation on Hexagonal Boron Nitride: An ab Initio Study of Energetics

1995 ◽  
Vol 99 (34) ◽  
pp. 12781-12785 ◽  
Author(s):  
E. Johansson ◽  
K. Larsson ◽  
J.-O. Carlsson
Keyword(s):  
Boron Nitride ◽  
Ab Initio ◽  
Hexagonal Boron Nitride ◽  
Ab Initio Study ◽  
Diamond Nucleation

scholarly journals Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
A. Rajkamal ◽  
E. Mathan Kumar ◽  
V. Kathirvel ◽  
Noejung Park ◽  
Ranjit Thapa
Keyword(s):  
Ab Initio ◽  
Anode Material ◽  
Li Ion Batteries ◽  
Ab Initio Study ◽  
Carbon Structure ◽  
Si Doped ◽  
Li Ion

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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