scholarly journals Influence of Size Effect on the Electronic and Elastic Properties of Graphane Nanoflakes: Quantum Chemical and Empirical Investigations

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
A. S. Kolesnikova ◽  
M. M. Slepchenkov ◽  
M. F. Lin ◽  
O. E. Glukhova
Keyword(s):  
Electronic Structure ◽  
Comparative Analysis ◽  
Size Effect ◽  
Ionization Potential ◽  
Quantum Chemical ◽  
Energy Gap ◽  
Tight Binding ◽  
Empirical Method ◽  
Tight Binding Method ◽  
Graphene Nanoflake

By application of empirical method it is found that graphene nanoflake (graphane) saturated by hydrogen is not elastic material. In this case, the modulus of the elastic compression of graphane depends on its size, allowing us to identify the linear parameters of graphane with maximum Young’s modulus for this material. The electronic structure of graphane nanoflakes was calculated by means of the semiempirical tight-binding method. It is found that graphane nanoflakes can be characterized as dielectric. The energy gap of these particles decreases with increasing of the length tending to a certain value. At the same time, the ionization potential of graphane also decreases. A comparative analysis of the calculated values with the same parameters of single-walled nanotubes is performed.

THEORETICAL APPROACH USING EXTENDED HUCKEL TIGHT-BINDING METHOD OF THE ELECTRONIC STRUCTURE OF CeOs4Sb12 FILLED SKUTTERUDITE

2006 ◽  
Vol 20 (08) ◽  
pp. 1005-1014
Author(s):  
DONALD H. GALVAN ◽  
J. C. SAMANIEGO
Keyword(s):  
Heavy Fermion ◽  
Energy Gap ◽  
Population Analysis ◽  
Tight Binding ◽  
Energy Bands ◽  
Mulliken Population ◽  
Semiconductor Behavior ◽  
Tight Binding Method ◽  
Strong Hybridization ◽  
Heavy Fermion Behavior

Based on band structure, total and projected density of states and Mulliken Population Analysis, the electronic properties of CeOs 4 Sb 12 were investigated. The calculated energy bands depict a semiconductor behavior with an energy gap (direct gap at H ) of the order of 0.45 eV. On the other hand, a strong hybridization occurs between Ce f-orbitals with Os d-, p-, and Sb p-orbitals, which convince us to believe that this hybridization, added to the existence of a mini gap, are responsible for the heavy Fermion behavior, as well as the possibility to consider it a candidate for thermoelectric applications.

Electronic Structure of Ru2 Si3

1991 ◽  
Vol 234 ◽  
Author(s):  
P. Pecheur ◽  
G. Toussaint
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Electron Concentration ◽  
Valence Electron ◽  
Tight Binding ◽  
Transition Metal Atom ◽  
Valence Electron Concentration ◽  
Tight Binding Method ◽  
The Stability

ABSTRACTThe electronic structure of Ru2Si3 has been calculated with the empirical tight binding method and the recursion procedure. The calculation strongly indicates that there exists a gap in the structure, which makes Ru2Si3 semiconducting, as found experimentally and explains the stability of the chimney-ladder phases for a valence electron concentration per transition metal atom smaller than 14.

Electronic Structure and Surface Properties of SrBi2Ta2O9 and Related Oxides

1997 ◽  
Vol 493 ◽  
Author(s):  
J Robertson ◽  
C W Chen
Keyword(s):  
Electronic Structure ◽  
Band Gap ◽  
Conduction Band ◽  
Tight Binding ◽  
Schottky Barriers ◽  
Band Edge ◽  
Conduction Band Edge ◽  
Edge States ◽  
Tight Binding Method ◽  
S States

ABSTRACTThe electronic structure of SrBi2Ta2O9 and related oxides such as SrBi2Nb2O9, Bi2WO6 and Bi3Ti4O12 have been calculated by the tight-binding method. In each case, the band gap is about 4.1 eV and the band edge states occur on the Bi-O layers and consist of mixed O p/Bi s states at the top of the valence band and Bi p states at the bottom of the conduction band. The main difference between the compounds is that Nb 5d and Ti 4d states in the Nb and Ti compounds lie lower than the Ta 6d states in the conduction band. The surface pinning levels are found to pin Schottky barriers 0.8 eV below the conduction band edge.

ELECTRONIC STRUCTURE AND QUANTUM PHASE TRANSITION IN MULTI-WALL CARBON NANOTUBES

2007 ◽  
Vol 21 (25) ◽  
pp. 4377-4386 ◽  
Author(s):  
SHI-DONG LIANG
Keyword(s):  
Phase Transition ◽  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Quantum Phase Transition ◽  
Essential Role ◽  
Energy Gap ◽  
Tight Binding ◽  
Quantum Phase ◽  
Multi Wall Carbon Nanotubes ◽  
Structure Characteristics

The electronic structure of the multi-wall carbon nanotubes (MWCN) is studied theoretically by the tight-binding approach. The interwall coupling between layers plays an essential role in the electronic structure. With an increase of the interwall coupling, the energy gap of the semiconducting MWCNs will decrease and eventually vanish, giving rise to the semiconductor–metal quantum phase transition. The metallic layer in the MWCN dominates the electronic structure characteristics near the Fermi level (gapless).

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