scholarly journals Effects of Molecular Dynamics on Electrical Conductance of Single Molecular Junction in Aqueous Solution: First Principles Calculations

2010 ◽  
Vol 8 ◽  
pp. 38-43 ◽  
Author(s):  
Arihiro Tawara ◽  
Tomofumi Tada ◽  
Satoshi Watanabe
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
First Principles ◽  
Electrical Conductance ◽  
Molecular Junction ◽  
First Principles Calculations

Discrete breathers modeling from first principles in graphene and in classical approximation in fcc Ni: Comparison

2019 ◽  
Vol 04 (02) ◽  
pp. 1950002 ◽  
Author(s):  
Ivan P. Lobzenko
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
High Frequency ◽  
Normal Modes ◽  
Nonlinear Normal Modes ◽  
First Principles Calculations ◽  
Discrete Breathers ◽  
Points Of View ◽  
Nonlinear Normal ◽  
Dynamics Simulations

Properties of discrete breathers are discussed from two points of view: (I) the ab initio modeling in graphene and (II) classical molecular dynamics simulations in the ace-centered cubic (fcc) Ni. In the first (I) approach, the possibility of exciting breathers depends on the strain applied to the graphene sheet. The uniaxial strain leads to opening the gap in the phonon band and, therefore, the existence of breathers with frequencies within the gap. In the second (II) approach, the structure of fcc Ni supports breathers of another kind, which possess a hard nonlinearity type. It is shown that particular high frequency normal mode can be used to construct the breather by means of overlaying a spherically symmetrical function, the maximum of which coincides with the breather core. The approach of breathers excitation based on nonlinear normal modes is independent of the level of approximation. Even though breathers could be obtained both in classical and first-principles calculations, each case has advantages and shortcomings, that are compared in the present work.

EFFECT OF TORSION ANGLE IN 4,4′-BIPHENYLDITHIOL FUNCTIONALIZED MOLECULAR JUNCTION

2011 ◽  
Vol 25 (05) ◽  
pp. 699-710
Author(s):  
CAI-JUAN XIA ◽  
CHANG-FENG FANG ◽  
PENG ZHAO ◽  
DE-SHENG LIU
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Torsion Angle ◽  
Switching Behavior ◽  
Molecular Junction ◽  
Side Group ◽  
First Principles Calculations ◽  
Molecular Memory ◽  
Torsion Angles ◽  
Phenyl Rings

Based on nonequilibrium Green's function and first-principles calculations, we investigate the electronic transport properties of 4,4′-biphenyldithiol functionalized molecular junction with different torsion angles between two phenyl rings. Numerical results show that torsion angle plays an important role in the conducting behavior of molecular junction. By changing the torsion angle, molecule can exhibit a switching behavior. Especially, when the molecule is functionalized with NO 2 side group, it will perform a molecular memory effect. Furthermore, effects of different adsorption positions of sulfur atom on molecular memory are also discussed.

Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

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