Carbon Nanotubes with Tailored Density of Electronic States for Electrochemical Applications

2015 ◽  
Vol 7 (46) ◽  
pp. 25793-25803 ◽  
Author(s):  
Yingpan Song ◽  
Huifang Hu ◽  
Miao Feng ◽  
Hongbing Zhan
Keyword(s):  
Carbon Nanotubes ◽  
Electronic States ◽  
Density Of Electronic States ◽  
Electrochemical Applications

Peculiarities of the Electron-Phonon Interaction in Graphite Containing Metallic Intercalated Layers

2010 ◽  
Vol 297-301 ◽  
pp. 75-81 ◽  
Author(s):  
Alexander Feher ◽  
S.B. Feodosyev ◽  
I.A. Gospodarev ◽  
V.I. Grishaev ◽  
K.V. Kravchenko ◽  
...  
Keyword(s):  
Jacobi Matrix ◽  
Local Density ◽  
Dynamic Properties ◽  
Electronic States ◽  
Bcs Theory ◽  
Phonon Interaction ◽  
Electron Phonon Interaction ◽  
Density Of Electronic States ◽  
Eliashberg Equation ◽  
Phonon Spectra

The calculation of the local density of electronic states of graphene with vacancies, using the method of Jacobi matrix, was performed. It was shown that for atoms in the sublattice with a vacancy the local density of electronic states conserves the Dirac singularity, similarly as in an ideal graphene. A quasi-Dirac singularity was observed also in the phonon spectra of graphite for the atom displacements in the direction perpendicular to layers. Changes of phonon spectra of graphite intercalated with various metals were analyzed. On the basis of our results and using the BCS theory and Eliashberg equation we proposed what dynamic properties an intercalated graphite system should show to obtain an increased Tc.

Ab Initio Calculations of New α-L5-7a and β-L5-7a Graphyne Polymorphic Varieties

2022 ◽  
Vol 1049 ◽  
pp. 180-185
Author(s):  
Viktor Mavrinskii ◽  
Evgeniy A. Belenkov
Keyword(s):  
Density Functional ◽  
Electronic States ◽  
Density Functional Theory Method ◽  
Geometric Optimization ◽  
Initial Structure ◽  
Functional Theory ◽  
Graphene Layers ◽  
Density Of Electronic States ◽  
Sublimation Energy ◽  
The Density Functional Theory

Calculations of the structural and energy parameters, band structure and density of electronic states of new structural varieties of graphyne have been performed by the density functional theory method. The initial structure of the nine polymorphs was theoretically constructed on the basis of the 5-7a graphene layer. As a result of the calculations, the structure of only five graphyne layers was found to be stable: α-L5-7a, β1-L5-7a, β2-L5-7a, β3-L5-7a and β4-L5-7a. The structure of layers γ1-L5-7a, γ2-L5-7a, and γ3-L5-7a is transformed into the structure of graphene layers by geometric optimization, and the graphyne layer γ4-L5-7a is transformed sp+sp2 layer L3-6-13. The sublimation energy of the stable graphyne polymorphs varies from 6.66 to 6.78 eV/atom. The density of electronic states at the Fermi energy level for all α-L5-7a and β-L5-7a layers of graphyne is different from zero, so the new graphyne polymorphs should have metallic properties.

Electronic States of Toroidal Carbon Nanotubes

1998 ◽  
Vol 67 (1) ◽  
pp. 259-263 ◽  
Author(s):  
Ming-Fa Lin ◽  
Der-San Chuu
Keyword(s):  
Carbon Nanotubes ◽  
Electronic States
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