Enlightening the ultrahigh electrical conductivities of doped double-wall carbon nanotube fibers by Raman spectroscopy and first-principles calculations

The effect of a flattening distortion on the electronic properties of a semiconducting carbon nanotube is investigated through first-principles calculations. As a function of the mechanical deformation, electronic bandgap is reduced leading to a semiconductor-metal transition. However, further deformation reopens the bandgap and induces a metal-semiconductor transition. The semiconductor–metal transitions take place as a result of curvature-induced hybridization effects, and this finding can be applied to develop novel nano electro mechanical systems.

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Investigation of mode assignment on YVO4 crystal in high temperature region by polarized Raman spectroscopy and first principles calculations

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2017.11.035 ◽

2018 ◽

Vol 192 ◽

pp. 333-335 ◽

Cited By ~ 1

Author(s):

Jun Suda

Keyword(s):

Raman Spectroscopy ◽

High Temperature ◽

Temperature Region ◽

First Principles ◽

First Principles Calculations ◽

High Temperature Region ◽

Polarized Raman Spectroscopy ◽

Polarized Raman ◽

Mode Assignment

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Dependence of electronic structure of g-C 3 N 4 on the layer number of its nanosheets: A study by Raman spectroscopy coupled with first-principles calculations

Carbon ◽

10.1016/j.carbon.2014.08.059 ◽

2014 ◽

Vol 80 ◽

pp. 213-221 ◽

Cited By ~ 142

Author(s):

Jizhou Jiang ◽

Lei Ou-yang ◽

Lihua Zhu ◽

Anmin Zheng ◽

Jing Zou ◽

...

Keyword(s):

Raman Spectroscopy ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Layer Number

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Functionalization effect on a Pt/carbon nanotube composite catalyst: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07737k ◽

2016 ◽

Vol 18 (32) ◽

pp. 22687-22692 ◽

Cited By ~ 10

Author(s):

Byung-Hyun Kim ◽

Kwang-Ryeol Lee ◽

Yong-Chae Chung ◽

Mina Park

Keyword(s):

Carbon Nanotubes ◽

Carbon Nanotube ◽

Functional Groups ◽

First Principles ◽

Atomic Oxygen ◽

Composite Catalyst ◽

Atomic Nitrogen ◽

First Principles Calculations ◽

Surface Functional Groups ◽

Carbon Nanotube Composite

Chemical interactions between Pt and both pristine and defective carbon nanotubes (CNTs) that were functionalized with various surface functional groups, including atomic oxygen (–O), atomic nitrogen (–N), hydroxyl (–OH) and amine (–NH2) groups, were investigated through first-principles calculations.

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

Physical Chemistry Chemical Physics ◽

10.1039/c4cp05418k ◽

2015 ◽

Vol 17 (11) ◽

pp. 7248-7254 ◽

Cited By ~ 2

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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Quantum Calculations of Carbon Nanotube Charging and Capacitance

MRS Proceedings ◽

10.1557/proc-789-n3.6 ◽

2003 ◽

Vol 789 ◽

Author(s):

Pawel Pomorski ◽

Lars Pastewka ◽

Christopher Roland ◽

Hong Guo ◽

Jian Wang

Keyword(s):

Carbon Nanotube ◽

First Principles ◽

Density Functional ◽

Real Space ◽

Aluminum Surface ◽

First Principles Calculations ◽

Armchair Nanotubes ◽

Real Material ◽

Greens Function ◽

Capacitance Matrix

ABSTRACTAlthough it has long been known that the classical notions of capacitance are altered at the nanoscale, few first principles calculations of these properties exist for real material systems. With a recently developed ab initio formalism, which combines nonequilibrium Greens function techniques with real-space density functional calculations, we have investigated charging effects for carbon nanotube systems, which are described by the capacitance coefficients. Specifically, the capacitance matrix of two nested nanotube armchair nanotubes, the insertion of one nanotube into another, and the properties of a nanotube acting as a probe over a flat aluminum surface were considered.

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