FIRST-PRINCIPLES STUDY OF DOPED SINGLE WALL CARBON NANOTUBES

2005 ◽  
Vol 16 (09) ◽  
pp. 1363-1369
Author(s):  
YU-LIANG MAO ◽  
XIAO-HONG YAN ◽  
YANG XIAO ◽  
JUE-XIAN CAO ◽  
JUN XIANG
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Orbital ◽  
First Principles ◽  
Single Wall Carbon Nanotubes ◽  
First Principles Calculations ◽  
Single Wall Carbon ◽  
Substitutional Doping ◽  
Highest Occupied Molecular Orbital ◽  
In Doping ◽  
Donor States

We investigate boron and nitrogen substitutional doping single wall carbon nanotubes (SWCNTs) by first-principles calculations. The optimized geometres of boron and nitrogen substituted SWCNTs exhibit bamboo-like structures. Boron and nitrogen impurities form acceptor and donor states in semiconductor SWCNTs. The highest occupied molecular orbital (HOMO) indicates the trend of forming inter-tube bonds in doping SWCNTs. It may start a new way to form inter-tube bonds by doping in SWCNTs.

Discriminative modulation of the highest occupied molecular orbital energies of graphene and carbon nanotubes induced by charging

2015 ◽  
Vol 17 (11) ◽  
pp. 7248-7254 ◽  
Author(s):  
Hongping Yang ◽  
Chi-yung Yam ◽  
Aihua Zhang ◽  
Zhiping Xu ◽  
Jun Luo ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Carbon Nanotube ◽  
Molecular Orbital ◽  
First Principles ◽  
Orbital Energy ◽  
First Principles Calculations ◽  
Orbital Energies ◽  
Molecular Orbital Energy ◽  
Highest Occupied Molecular Orbital

First-principles calculations show that the increase in the highest occupied molecular orbital energy of a charged carbon nanotube is different from graphene.

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