Assessment of Relative Stabilities of Positional Isomers of Polyhedral Heteronuclear Clusters via a Simplified Method of Bond Energy Calculations Based on Tight-Binding Approach and Adjacent Matrix Method:  Applications to Binary Icosahedral Clusters

2002 ◽  
Vol 41 (24) ◽  
pp. 6332-6342 ◽  
Author(s):  
Boon K. Teo ◽  
Alex Strizhev
Keyword(s):  
Bond Energy ◽  
Matrix Method ◽  
Tight Binding ◽  
Positional Isomers ◽  
Relative Stabilities ◽  
Energy Calculations ◽  
Heteronuclear Clusters ◽  
Icosahedral Clusters ◽  
Simplified Method

scholarly journals Density-functional Based Tight-binding Calculations on Thiophene Polymorphism

VLSI Design ◽  
2001 ◽  
Vol 13 (1-4) ◽  
pp. 393-397
Author(s):  
J. Widany ◽  
G. Daminelli ◽  
A. Di Carlo ◽  
P. Lugli
Keyword(s):  
Total Energy ◽  
Intermolecular Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Methyl Groups ◽  
Direct Function ◽  
Energy Calculations ◽  
Polymorphic Modifications

Total energy calculations based on a density-functional tight-binding scheme have been performed on polymorphic modifications of various thiophene crystals. The investigated structures include sulphanyl-substituted quater-thiophene and methyl-substituted sexithiophene, in the monoclinic and triclinic modifications. Attention has been focused on the intermolecular interaction between the molecular units. Despite the similarities in the backbone geometries, the strength and nature of intermolecular interaction differs largely in the various polymorphs. Sulphur atoms belonging to the thiophene rings are strongly involved in the interaction. Sulphanyl substituents play an important role, while methyl groups do not contribute. The strength of intermolecular interaction is not a direct function of atom distance.

scholarly journals Selective spin transport through a quantum heterostructure: Transfer matrix method

2016 ◽  
Vol 30 (25) ◽  
pp. 1650184 ◽  
Author(s):  
Moumita Dey ◽  
Santanu K. Maiti
Keyword(s):  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Spin Transport ◽  
Tight Binding ◽  
Transmission Probability ◽  
Applied Bias Voltage ◽  
One Dimensional ◽  
Wide Range ◽  
Nanoscale Level

In the present work, we propose that a one-dimensional quantum heterostructure composed of magnetic and non-magnetic (NM) atomic sites can be utilized as a spin filter for a wide range of applied bias voltage. A simple tight-binding framework is given to describe the conducting junction where the heterostructure is coupled to two semi-infinite one-dimensional NM electrodes. Based on transfer matrix method, all the calculations are performed numerically which describe two-terminal spin-dependent transmission probability along with junction current through the wire. Our detailed analysis may provide fundamental aspects of selective spin transport phenomena in one-dimensional heterostructures at nanoscale level.

Model potential based on tight-binding total-energy calculations for transition-metal systems

1995 ◽  
Vol 52 (15) ◽  
pp. 11509-11516 ◽  
Author(s):  
Javier Guevara ◽  
Ana Maria Llois ◽  
Mariana Weissmann
Keyword(s):  
Transition Metal ◽  
Total Energy ◽  
Tight Binding ◽  
Model Potential ◽  
Energy Calculations

Bond-Energy and Surface-Energy Calculations in Metals

2010 ◽  
Vol 87 (6) ◽  
pp. 608-612 ◽  
Author(s):  
James G. Eberhart ◽  
Steve Horner
Keyword(s):  
Surface Energy ◽  
Bond Energy ◽  
Energy Calculations

scholarly journals MODELLING CHARGE TRANSPORT IN DNA USING TRANSFER MATRICES WITH DIAGONAL TERMS

2009 ◽  
Vol 23 (20n21) ◽  
pp. 4138-4149 ◽  
Author(s):  
STEPHEN A. WELLS ◽  
CHI-TIN SHIH ◽  
RUDOLF A. RÖMER
Keyword(s):  
Damage Detection ◽  
Charge Transport ◽  
Transport Properties ◽  
Transfer Matrix ◽  
Transfer Matrix Method ◽  
Matrix Method ◽  
Tight Binding ◽  
Transfer Matrices ◽  
Dna Charge Transport ◽  
Binding Models

There is increasing evidence that DNA can support a considerable degree of charge transport along the strand by hopping of holes from one base to another, and that this charge transport may be relevant to DNA regulation, damage detection and repair. A surprisingly useful amount of insight can be gained from the construction of simple tight-binding models of charge transport, which can be investigated using the transfer-matrix method. The data thus obtained indicate a correlation between DNA charge-transport properties and the locations of cancerous mutation. We review models for DNA charge transport and their extension to include more physically realistic diagonal-hopping terms.

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