Carbon nanobuds based on carbon nanotube caps: a first-principles study

Ji Il Choi; Hyo Seok Kim; Han Seul Kim; Ga In Lee; Jeung Ku Kang; Yong-Hoon Kim

doi:10.1039/c5nr07188g

Carbon nanobuds based on carbon nanotube caps: a first-principles study

Nanoscale ◽

10.1039/c5nr07188g ◽

2016 ◽

Vol 8 (4) ◽

pp. 2343-2349 ◽

Cited By ~ 8

Author(s):

Ji Il Choi ◽

Hyo Seok Kim ◽

Han Seul Kim ◽

Ga In Lee ◽

Jeung Ku Kang ◽

...

Keyword(s):

Carbon Nanotube ◽

Fermi Level ◽

First Principles ◽

First Principles Study

The formation of fullerene carbon nanobuds (CNBs) on carbon nanotube (CNT) caps is energetically more favorable than that on CNT sidewalls. Generally, CNBs based on CNT ends can induce resonant transmissions near the Fermi level.

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First-principles study of the switching characteristics of the phenoxynaphthacenequinone-based optical molecular switch with carbon nanotube electrodes

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2008.09.008 ◽

2009 ◽

Vol 41 (3) ◽

pp. 474-478 ◽

Cited By ~ 10

Author(s):

P. Zhao ◽

C.F. Fang ◽

Y.M. Wang ◽

Y.X. Zhai ◽

D.S. Liu

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

Molecular Switch ◽

First Principles Study ◽

Switching Characteristics

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First-Principles Study of Li-Intercalated Carbon Nanotube Ropes

Physical Review Letters ◽

10.1103/physrevlett.85.1706 ◽

2000 ◽

Vol 85 (8) ◽

pp. 1706-1709 ◽

Cited By ~ 246

Author(s):

Jijun Zhao ◽

Alper Buldum ◽

Jie Han ◽

Jian Ping Lu

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

First Principles Study

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First principles study of a heavily nitrogen-doped (10,0) carbon nanotube

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2018.06.003 ◽

2018 ◽

Vol 103 ◽

pp. 201-207 ◽

Cited By ~ 1

Author(s):

Mohsen Jamshidi ◽

Mostafa Razmara ◽

Banafsheh Nikfar ◽

Masoud Amiri

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

Nitrogen Doped ◽

First Principles Study

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First-Principles Study of Carbon Nanotube Solid-State Packings

EPL (Europhysics Letters) ◽

10.1209/0295-5075/29/1/008 ◽

1995 ◽

Vol 29 (1) ◽

pp. 43-48 ◽

Cited By ~ 75

Author(s):

J.-C Charlier ◽

X Gonze ◽

J.-P Michenaud

Keyword(s):

Carbon Nanotube ◽

Solid State ◽

First Principles ◽

First Principles Study

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Energetics and electronic structure of a single copper atomic chain wrapped in a carbon nanotube: a first-principles study

Chinese Physics B ◽

10.1088/1674-1056/18/12/056 ◽

2009 ◽

Vol 18 (12) ◽

pp. 5468-5473 ◽

Cited By ~ 3

Author(s):

Zhang Jian-Min ◽

Du Xiu-Juan ◽

Wang Su-Fang ◽

Xu Ke-Wei

Keyword(s):

Electronic Structure ◽

Carbon Nanotube ◽

First Principles ◽

Atomic Chain ◽

First Principles Study

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Application of single-walled carbon nanotube body to unique emitter: a first-principles study

Chemical Physics Letters ◽

10.1016/s0009-2614(01)01324-0 ◽

2001 ◽

Vol 350 (5-6) ◽

pp. 386-392 ◽

Cited By ~ 11

Author(s):

Gang Zhou ◽

Yoshiyuki Kawazoe

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

First Principles Study

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Hydrogen storage in TiO2 functionalized (10, 10) single walled carbon nanotube (SWCNT) – First principles study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2014.01.048 ◽

2014 ◽

Vol 39 (10) ◽

pp. 4973-4980 ◽

Cited By ~ 20

Author(s):

R. Lavanya ◽

V.J. Surya ◽

I. Lakshmi ◽

K. Iyakutti ◽

V. Vasu ◽

...

Keyword(s):

Carbon Nanotube ◽

Hydrogen Storage ◽

First Principles ◽

Single Walled Carbon Nanotube ◽

Single Walled Carbon ◽

First Principles Study

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First-principles study of contact between Ti surface and semiconducting carbon nanotube

Journal of Applied Physics ◽

10.1063/1.2748716 ◽

2007 ◽

Vol 102 (1) ◽

pp. 013709 ◽

Cited By ~ 23

Author(s):

Tiezhu Meng ◽

Chong-Yu Wang ◽

Shan-Ying Wang

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

First Principles Study

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First-principles study of a new type nanojunction: Finite length carbon chain inserted into half of a carbon nanotube

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.08.016 ◽

2009 ◽

Vol 915 (1-3) ◽

pp. 63-68 ◽

Cited By ~ 1

Author(s):

Jianmei Yuan ◽

Yunqing Huang

Keyword(s):

Carbon Nanotube ◽

Finite Length ◽

First Principles ◽

Carbon Chain ◽

First Principles Study ◽

New Type

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POLARIZABILITY AND SHIELDING OF COAXIAL HYBRID DOUBLE-WALLED NANOTUBES: A FIRST-PRINCIPLES STUDY

Journal of Theoretical and Computational Chemistry ◽

10.1142/s021963360800412x ◽

2008 ◽

Vol 07 (04) ◽

pp. 793-803

Author(s):

NUANXIANG LI ◽

QUNXIANG LI ◽

HAIBIN SU ◽

Q. W. SHI ◽

JINLONG YANG

Keyword(s):

Carbon Nanotube ◽

Boron Nitride ◽

Electric Field ◽

Electronic Properties ◽

External Electric Field ◽

First Principles ◽

Electronic Structures ◽

Outer Tube ◽

Boron Nitride Nanotube ◽

First Principles Study

First-principles studies on electronic structures, transverse polarizability, and shielding of two coaxial hybrid double-walled nanotubes consisting of carbon nanotube (CNT) and boron nitride nanotube (BNNT), namely CNT@BNNT and BNNT@CNT, are conducted. The interaction between inner and outer tubes is considerably weak. The polarizability of single-walled CNT is larger than that of single-walled BNNT due to the different electronic properties. In BNNT@CNT, the outer CNT with delocalized π-electrons character demonstrates a nearly complete shielding with the order of 90% of the inner BNNT from the transverse external electric field, while the outer BNNT has a relative small shielding of about 40% for the inner CNT in CNT@BNNT system. Moreover, the shielding of the outer tube can be appreciably enhanced by increasing the intertube separation.

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