Physisorption, Diffusion, and Chemisorption Pathways of H2 Molecule on Graphene and on (2,2) Carbon Nanotube by First Principles Calculations

2012 ◽  
Vol 8 (4) ◽  
pp. 1288-1294 ◽  
Author(s):  
Francesca Costanzo ◽  
Pier Luigi Silvestrelli ◽  
Francesco Ancilotto
Keyword(s):  
Carbon Nanotube ◽  
First Principles ◽  
First Principles Calculations ◽  
H2 Molecule

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

Nanoscale ◽  
2016 ◽  
Vol 8 (47) ◽  
pp. 19668-19676 ◽  
Author(s):  
Damien Tristant ◽  
Ahmed Zubair ◽  
Pascal Puech ◽  
Frédéric Neumayer ◽  
Sébastien Moyano ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Carbon Nanotube ◽  
First Principles ◽  
First Principles Calculations ◽  
Electrical Conductivities ◽  
Carbon Nanotube Fibers ◽  
Double Wall

Nano Electro Mechanics of Semiconducting Carbon Nanotube

2002 ◽  
Vol 69 (4) ◽  
pp. 451-453 ◽  
Author(s):  
S. Peng ◽  
K. Cho
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
First Principles ◽  
Mechanical Systems ◽  
Mechanical Deformation ◽  
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.

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

2016 ◽  
Vol 18 (32) ◽  
pp. 22687-22692 ◽  
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.

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.

Quantum Calculations of Carbon Nanotube Charging and Capacitance

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.

Tuning electronic properties and band gap engineering of defective carbon nanotube bundles: First principles calculations

2017 ◽  
Vol 7 (6) ◽  
pp. 516-522 ◽  
Author(s):  
Jamal Talla ◽  
Majid Abusini ◽  
Khaled Khazaeleh ◽  
Rami Omari ◽  
Mohammed Serhan ◽  
...  
Keyword(s):  
Carbon Nanotube ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
First Principles Calculations ◽  
Band Gap Engineering ◽  
Nanotube Bundles

Structural stability and bonding nature of Li–Sn–carbon nanocomposites as Li-ion battery anodes: first principles approach

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 123-129 ◽  
Author(s):  
T. K. Bijoy ◽  
J. Karthikeyan ◽  
P. Murugan
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Li Ion Battery ◽  
Carbon Nanocomposites ◽  
Graphene Nanocomposites ◽  
Li Ion

The atomic structural stability and electronic properties of LinSn4–carbon nanotube (CNT) and LinSn4–graphene nanocomposites were studied by first principles calculations.

scholarly journals Origin of n type properties in single wall carbon nanotube films with anionic surfactants investigated by experimental and theoretical analyses

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Susumu Yonezawa ◽  
Tomoyuki Chiba ◽  
Yuhei Seki ◽  
Masayuki Takashiri
Keyword(s):  
Carbon Nanotube ◽  
Fermi Level ◽  
Thermoelectric Properties ◽  
First Principles ◽  
Anionic Surfactants ◽  
Water Molecules ◽  
First Principles Calculations ◽  
Single Wall Carbon Nanotube ◽  
Single Wall Carbon ◽  
Sodium Atoms

AbstractWe investigated the origin of n-type thermoelectric properties in single-wall carbon nanotube (SWCNT) films with anionic surfactants via experimental analyses and first-principles calculations. Several types of anionic surfactants were employed to fabricate SWCNT films via drop-casting, followed by heat treatment at various temperatures. In particular, SWCNT films with sodium dodecylbenzene sulfonate (SDBS) surfactant heated to 350 °C exhibited a longer retention period, wherein the n-type Seebeck coefficient lasted for a maximum of 35 days. In x-ray photoelectron spectroscopy, SWCNT films with SDBS surfactant exhibited a larger amount of sodium than oxygen on the SWCNT surface. The electronic band structure and density of states of SWCNTs with oxygen atoms, oxygen molecules, water molecules, sulfur atoms, and sodium atoms were analyzed using first-principles calculations. The calculations showed that sodium atoms and oxygen molecules moved the Fermi level closer to the conduction and valence bands, respectively. The water molecules, oxygen, and sulfur atoms did not affect the Fermi level. Therefore, SWCNT films exhibited n-type thermoelectric properties when the interaction between the sodium atoms and the SWCNTs was larger than that between the oxygen molecules and the SWCNTs.

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