scholarly journals Energetics and Electronic Structures of Individual Atoms Adsorbed on Carbon Nanotubes

2004 ◽  
Vol 108 (2) ◽  
pp. 575-582 ◽  
Author(s):  
E. Durgun ◽  
S. Dag ◽  
S. Ciraci ◽  
O. Gülseren
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structures

scholarly journals Energetics and electronic structures of perylene confined in carbon nanotubes

2018 ◽  
Vol 5 (6) ◽  
pp. 180359 ◽  
Author(s):  
Yuya Nagasawa ◽  
Takeshi Koyama ◽  
Susumu Okada
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Conformation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Molecular Conformations ◽  
Generalized Gradient Approximation

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation.

Electronic structures of semiconducting double-walled carbon nanotubes: Important effect of interlay interaction

2005 ◽  
Vol 414 (4-6) ◽  
pp. 429-433 ◽  
Author(s):  
Wei Song ◽  
Ming Ni ◽  
Jing Lu ◽  
Zhengxiang Gao ◽  
Shigeru Nagase ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structures ◽  
Double Walled Carbon Nanotubes ◽  
Walled Carbon Nanotubes

Electrostrictive effect on electronic structures of carbon nanotubes

2006 ◽  
Vol 88 (24) ◽  
pp. 243112 ◽  
Author(s):  
Chun Tang ◽  
Wanlin Guo ◽  
Yufeng Guo
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structures ◽  
Electrostrictive Effect
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