Electronic structure of non-alternant hydrocarbons, their analogues and derivatives. XI. HMO energy characteristics of fluoranthene-like hydrocarbons

1966 ◽  
Vol 31 (9) ◽  
pp. 3442-3452 ◽  
Author(s):  
R. Zahradník ◽  
J. Michl
Keyword(s):  
Electronic Structure ◽  
Energy Characteristics ◽  
Alternant Hydrocarbons

Electronic structure of non-alternant hydrocarbons, their analogues and derivatives—X

Tetrahedron ◽  
1966 ◽  
Vol 22 (4) ◽  
pp. 1355-1366 ◽  
Author(s):  
R. Zahradník ◽  
J. Michel ◽  
J. PancíŘ
Keyword(s):  
Electronic Structure ◽  
Alternant Hydrocarbons

Quantum chemical studies in the design of organic metals. III. Odd-alternant hydrocarbons - The phenalenyl (ply) system

1975 ◽  
Vol 28 (11) ◽  
pp. 2343 ◽  
Author(s):  
RC Haddon
Keyword(s):  
Electronic Structure ◽  
Structural Change ◽  
Ground State ◽  
Quantum Chemical ◽  
Low Energy ◽  
Organic Metals ◽  
Chemical Studies ◽  
Quantum Chemical Studies ◽  
Alternant Hydrocarbons ◽  
Equilibrium Geometries

The MINDO/3 SCF MO method has been used to investigate the equilibrium geometries, electronic structure and ground state properties of ply and its univalent ions. The results indicate that ply has a low energy of disproportionation and that electron addition or removal leads to little structural change. From an analysis of the results it is concluded that odd-alternant hydrocarbons, and systems based on the ply nucleus in particular, have many of the characteristics which are considered to be important in the design of organic metals and superconductors.

Electronic Structure of CsBi4Te6

2000 ◽  
Vol 626 ◽  
Author(s):  
P. Larson ◽  
S.D. Mahanti ◽  
D-Y Chung ◽  
M.G. Kanatzidis
Keyword(s):  
Electronic Structure ◽  
Thermoelectric Material ◽  
High Performance ◽  
Figure Of Merit ◽  
Density Functional ◽  
Energy Bands ◽  
Functional Theory ◽  
Energy Characteristics ◽  
Large Anisotropy ◽  
Structure Calculations

ABSTRACTRecently, CsBi4Te6 has been reported as a high-performance thermoelectric material for low temperature applications with a higher thermoelectric figure of merit (ZT ∼ 0.8 at 225 Kelvin) than conventional Bi2-xSbzTe3-ySey alloys at the same temperature. First-principle electronic structure calculations within density functional theory performed on this material give an indirect narrow-gap semiconductor. Dispersions of energy bands along different directions in k-space display large anisotropy and multiple conduction band minima close in energy, characteristics of a good thermoelectric material.

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