STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

Silver filled single-wall carbon nanotubes—synthesis, structural and electronic properties

2006 ◽  
Vol 17 (9) ◽  
pp. 2415-2419 ◽  
Author(s):  
E Borowiak-Palen ◽  
M H Ruemmeli ◽  
T Gemming ◽  
T Pichler ◽  
R J Kalenczuk ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Single Wall Carbon Nanotubes ◽  
Single Wall Carbon ◽  
Structural And Electronic Properties

NMR Investigation of n-Alkylamine Self-Organization Along the Sidewalls of Single-Wall Carbon Nanotubes (SWNTs)

2004 ◽  
Vol 858 ◽  
Author(s):  
Sang-Yong Ju ◽  
Marcel Utz ◽  
Fotios Papadimitrakopoulos
Keyword(s):  
Carbon Nanotubes ◽  
Density Of States ◽  
Single Wall Carbon Nanotubes ◽  
Aliphatic Chain ◽  
Community Based ◽  
Electronic Density ◽  
Single Wall Carbon ◽  
Bulk Separation ◽  
The One ◽  
Differential Solubility

Single wall carbon nanotubes (SWNTs) have drawn considerable attention from the scientific community based on their potentially unique 1-D electronic and optical properties as well as mechanical properties. These characteristics result from the one dimensional quantum wire structure of CNTs, which have the spike-like van Hove singularities (vHs) in the electronic density of states. The detailed shape of the density of states function depends sensitively on CNT type semiconducting (sem-) versus metallic (met-)), diameter and chirality. Using the preferential affinity of amines towards sem -SWNTs, our group has been able to attain bulk separation by type based on a differential solubility of SWNTs according to the amine organization interaction on the nanotube surface. It has been argued that stable dispersions of sem -SWNTs with surfactant-amines originate from the organization of the aliphatic chain along the nanotube sidewalls, along with a small amount of zwitterions. The separation of sem-enriched SWNTs assisted by octadecylamine (ODA) had been depicted in the form of either small amount of zwitterionic interaction between carboxylic acid groups of acid-purified SWNTs or the physisorption on the SWNTs sidewall, leaving met -SWNTs in the precipitate.

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

scholarly journals Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Francesco Belli ◽  
Trinidad Novoa ◽  
J. Contreras-García ◽  
Ion Errea
Keyword(s):  
Critical Temperature ◽  
Physical Properties ◽  
Fermi Level ◽  
Electronic Properties ◽  
Density Of States ◽  
Strong Correlation ◽  
Critical Temperatures ◽  
Structural And Electronic Properties ◽  
Superconducting Compounds ◽  
Better Than

AbstractBy analyzing structural and electronic properties of more than a hundred predicted hydrogen-based superconductors, we determine that the capacity of creating an electronic bonding network between localized units is key to enhance the critical temperature in hydrogen-based superconductors. We define a magnitude named as the networking value, which correlates with the predicted critical temperature better than any other descriptor analyzed thus far. By classifying the studied compounds according to their bonding nature, we observe that such correlation is bonding-type independent, showing a broad scope and generality. Furthermore, combining the networking value with the hydrogen fraction in the system and the hydrogen contribution to the density of states at the Fermi level, we can predict the critical temperature of hydrogen-based compounds with an accuracy of about 60 K. Such correlation is useful to screen new superconducting compounds and offers a deeper understating of the chemical and physical properties of hydrogen-based superconductors, while setting clear paths for chemically engineering their critical temperatures.

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