Effects of Metal−Molecule Contact and Molecular Structure on Molecular Electronic Conduction in Nonresonant Tunneling Regime: Alkyl versus Conjugated Molecules

2008 ◽  
Vol 112 (33) ◽  
pp. 13010-13016 ◽  
Author(s):  
Gunuk Wang ◽  
Tae-Wook Kim ◽  
Yun Hee Jang ◽  
Takhee Lee
Keyword(s):  
Molecular Structure ◽  
Electronic Conduction ◽  
Molecular Electronic ◽  
Conjugated Molecules

Cluster Calculation of B and A1 Impurities in Amorphous Silicon

1992 ◽  
Vol 291 ◽  
Author(s):  
J. A. Cogordan ◽  
L. E. Sansores ◽  
A. A. Valladares
Keyword(s):  
Molecular Structure ◽  
Geometry Optimization ◽  
Cluster Calculation ◽  
Molecular Electronic ◽  
Densities Of States ◽  
Electronic Wave Function ◽  
Contour Plots ◽  
Local Densities ◽  
Structure Calculations ◽  
Optimized Geometries

ABSTRACTWe report our results of molecular structure calculations for B and A1 impurities. From our unoptimized ab initio calculations, we found the molecular electronic wave function to be unstable for both impurities. This instability was removed through a geometry optimization process. Local densities of states (LDOS) were computed for the optimized geometries. They show a rise of a peak at the tail of the valence LDOS; this feature is due to p orbitals of B and Al. The contribution is slightly higher for B than for A1 impurities. Charge contour plots are presented.

The Green's Function Density Functional Tight-Binding (gDFTB) Method for Molecular Electronic Conduction†

2007 ◽  
Vol 111 (26) ◽  
pp. 5692-5702 ◽  
Author(s):  
Jeffrey R. Reimers ◽  
Gemma C. Solomon ◽  
Alessio Gagliardi ◽  
Ante Bilić ◽  
Noel S. Hush ◽  
...  
Keyword(s):  
Green’S Function ◽  
Green's Function ◽  
Density Functional ◽  
Tight Binding ◽  
Electronic Conduction ◽  
Molecular Electronic ◽  
Function Density

A Potential Interconnection Method in Molecular Electronics

2000 ◽  
Vol 636 ◽  
Author(s):  
Meng Tao
Keyword(s):  
Activation Energy ◽  
Molecular Electronics ◽  
Chemical Reactions ◽  
Electric Pulse ◽  
Molecular Devices ◽  
Electronic Circuits ◽  
Molecular Electronic ◽  
Conjugated Molecules ◽  
3 Dimensional ◽  
End Groups

AbstractA method to electrically connect molecular devices is proposed, which has the potential to develop into an interconnection technology for 3-dimensional molecular electronic circuits. The method is based on electric-bias-induced polarization and electric-pulse-induced chemical reactions. Two molecules to be connected are oppositely biased to induce opposite charges in them. The opposite charges will create electrostatic attraction that pulls together or aligns the two molecules. An electric pulse is then applied across the two molecules to trigger a chemical linking reaction between them. The electric pulse overcomes the activation energy for such a reaction. Chemical linking reactions to produce conjugated molecular chains are proposed for several conjugated molecules, such as phenylene, ethylene, and acetylene based molecules, with different end groups, such as phenyl and acetyl groups. Applications of this method in assembling 3-terminal molecular devices and 3-dimesional molecular electronic circuits are speculated. Major challenges in realizing this interconnection method are also outlined.

Effect Of Molecular Tilt Configuration On Molecular Electronic Conduction

2011 ◽  
Author(s):  
Gunuk Wang ◽  
Gunho Jo ◽  
Yonghun Kim ◽  
Takhee Lee ◽  
Jisoon Ihm ◽  
...  
Keyword(s):  
Electronic Conduction ◽  
Molecular Electronic

scholarly journals Molecular orbitals arid the Hartree field

1949 ◽  
Vol 196 (1047) ◽  
pp. 510-523 ◽  
Keyword(s):  
Molecular Structure ◽  
Charge Distribution ◽  
Electron Pair ◽  
Molecular Orbitals ◽  
Bond Properties ◽  
Conjugated Molecules ◽  
Pair Bonds ◽  
Configurational Theory ◽  
Set Up ◽  
Self Consistency

The aim of this paper has been to introduce self-consistency into a general, but necessarily rather oversimplified, method of molecular orbitals. Thus the non-linearity of the equations (19) has enabled us to deal in a systematic way with the charge distribution and bond properties of different conjugated molecules in a variety of configurations. Further analysis is required before term values can be predicted. The electro-affinity scale which may be set up for both σ and π electron pair bonds by means of this method turns out to be identical with that of Mulliken. A general account of the configurational theory of molecular structure has been given in an introductory section.

Molecular Structure of the Outermost Cell Wall Component of Spirillum Serpens

1977 ◽  
Vol 35 ◽  
pp. 342-343
Author(s):  
Wah Chiu ◽  
David Grano
Keyword(s):  
Molecular Structure ◽  
Cell Wall ◽  
Outer Membrane ◽  
Gel Electrophoresis ◽  
Electron Microscopic Examination ◽  
Electron Microscopic ◽  
Cell Wall Component ◽  
Protein Components ◽  
Exposure Technique ◽  
Structural Aspects

The periodic structure external to the outer membrane of Spirillum serpens VHA has been isolated by similar procedures to those used by Buckmire and Murray (1). From SDS gel electrophoresis, we have found that the isolated fragments contain several protein components, and that the crystalline structure is composed of a glycoprotein component with a molecular weight of ∽ 140,000 daltons (2). Under an electron microscopic examination, we have visualized the hexagonally-packed glycoprotein subunits, as well as the bilayer profile of the outer membrane. In this paper, we will discuss some structural aspects of the crystalline glycoproteins, based on computer-reconstructed images of the external cell wall fragments.The specimens were prepared for electron microscopy in two ways: negatively stained with 1% PTA, and maintained in a frozen-hydrated state (3). The micrographs were taken with a JEM-100B electron microscope with a field emission gun. The minimum exposure technique was essential for imaging the frozen- hydrated specimens.

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