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

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

Ab Initio Calculations on the Magnetic Properties of Hydrogenated Boron Nitride Nanotubes

2008 ◽  
Vol 112 (42) ◽  
pp. 16231-16235 ◽  
Author(s):  
Feng Li ◽  
Zhonghua Zhu ◽  
Mingwen Zhao ◽  
Yueyuan Xia
Keyword(s):  
Magnetic Properties ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Boron Nitride Nanotubes

Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations

2006 ◽  
Vol 24 (1) ◽  
pp. 37-41 ◽  
Author(s):  
Jussi O. Koskilinna ◽  
Mikko Linnolahti ◽  
Tapani A. Pakkanen
Keyword(s):  
Friction Coefficient ◽  
Boron Nitride ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Hexagonal Boron Nitride

Thermodynamic properties of cubic boron nitride under high pressure from ab initio calculations

2007 ◽  
Vol 141 (10) ◽  
pp. 577-581 ◽  
Author(s):  
Yun-Dong Guo ◽  
Xiao-Shu Song ◽  
Xi-Bo Li ◽  
Xiang-Dong Yang
Keyword(s):  
High Pressure ◽  
Boron Nitride ◽  
Thermodynamic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Cubic Boron Nitride

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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