Molecular Electronics: From Basic Chemical Principles to Photosynthesis to Steady-State Through-Molecule Conductivity to Computer Architectures

2004 ◽  
Vol 57 (12) ◽  
pp. 1133 ◽  
Author(s):  
Jeffrey R. Reimers ◽  
Ante Bilić ◽  
Zheng-Li Cai ◽  
Mats Dahlbom ◽  
Nicholas A. Lambropoulos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Steady State ◽  
Carbon Nanotube ◽  
Molecular Electronics ◽  
Electronic Devices ◽  
Spectroscopic Properties ◽  
Computer Architectures ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Electronic ◽  
Basic Ideas

Molecular electronics offers many possibilities for the development of electronic devices beyond the limit of silicon technology. Its basic ideas and history are reviewed, and a central aspect of the delocalization of electrons across molecules and junctions is examined. Analogies between key processes affecting steady-state through-molecule conduction and equilibrium geometric and spectroscopic properties of paradigm molecules, such as hydrogen, ammonia, benzene, and the Creutz–Taube ion are drawn, and the mechanisms by which control can be exerted over molecular-electronic processes during biological photosynthesis are examined. Ab initio molecular dynamics and simulations of conductivity are then presented for carbon nanotube flanged to gold(111), and device characteristics are calculated for a molecular shift register clocked by two gold electrodes.

Carbon Nanotube Based Molecular Electronic Devices

1998 ◽  
Vol 13 (9) ◽  
pp. 2357-2362 ◽  
Author(s):  
Madhu Menon ◽  
Deepak Srivastava
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Electronic Devices ◽  
Tight Binding ◽  
Single Walled Carbon Nanotubes ◽  
Building Blocks ◽  
Local Minima ◽  
Molecular Electronic ◽  
Walled Carbon Nanotubes

Complex three-point junctions of single-walled carbon nanotubes are proposed as building blocks of nanoscale electronic devices. Both T- and Y-junctions, made up of tubes with differing diameters and chiralities, are studied as prototypes. All the proposed complex junctions have been found to be local minima of the total energy on relaxation with a generalized tight-binding molecular dynamics scheme.

scholarly journals Influence of Defect Number, Distribution Continuity and Orientation on Tensile Strengths of the CNT-Based Networks: A Molecular Dynamics Study

2022 ◽  
Vol 17 (1) ◽  
Author(s):  
Xian Shi ◽  
Xiaoqiao He ◽  
Ligang Sun ◽  
Xuefeng Liu
Keyword(s):  
Mechanical Properties ◽  
Molecular Dynamics ◽  
Tensile Strength ◽  
Carbon Nanotube ◽  
Electronic Devices ◽  
Underlying Mechanism ◽  
Force Transmission ◽  
Tensile Direction ◽  
Defect Number ◽  
Number Distribution

Abstract Networks based on carbon nanotube (CNT) have been widely utilized to fabricate flexible electronic devices, but defects inevitably exist in these structures. In this study, we investigate the influence of the CNT-unit defects on the mechanical properties of a honeycomb CNT-based network, super carbon nanotube (SCNT), through molecular dynamics simulations. Results show that tensile strengths of the defective SCNTs are affected by the defect number, distribution continuity and orientation. Single-defect brings 0 ~ 25% reduction of the tensile strength with the dependency on defect position and the reduction is over 50% when the defect number increases to three. The distribution continuity induces up to 20% differences of tensile strengths for SCNTs with the same defect number. A smaller arranging angle of defects to the tensile direction leads to a higher tensile strength. Defective SCNTs possess various modes of stress concentration with different concentration degrees under the combined effect of defect number, arranging direction and continuity, for which the underlying mechanism can be explained by the effective crack length of the fracture mechanics. Fundamentally, the force transmission mode of the SCNT controls the influence of defects and the cases that breaking more force transmission paths cause larger decreases of tensile strengths. Defects are non-negligible factors of the mechanical properties of CNT-based networks and understanding the influence of defects on CNT-based networks is valuable to achieve the proper design of CNT-based electronic devices with better performances. Graphical Abstract

Modelling Carbon Nanotube Based Bio-Nano Systems: A Molecular Dynamics Study

2003 ◽  
Vol 773 ◽  
Author(s):  
Yong Kong ◽  
Daxiang Cui ◽  
Cengiz S. Ozkan ◽  
Huajian Gao
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Molecular Electronics ◽  
Dominant Role ◽  
Biological Molecules ◽  
Molecular Cluster ◽  
Aqueous Environment ◽  
Higher Temperature ◽  
Dynamics Simulations ◽  
Insertion Process

AbstractMolecular dynamics simulations were performed to study dynamics of carbon nanotube (CNT) interacting with biological molecules (DNA oligonucleotide and protein polypeptide) in an aqueous environment. Our results showed that an oligonucleotide or a polypeptide could be spontaneously inserted into a CNT, provided that the tube size is large enough and the oligonucleotide/polypeptide is appropriately aligned with CNT. The van der Waals and hydrophobic forces were found to be important for the insertion process, with the former playing a more dominant role in the CNT-oligonucleotide and CNT-polypeptide interaction. We discussed temperature effect on the filling process and found that higher temperature can accelerate encapsulation of biological molecules. Our study has general implications on filling nanoporous materials with water solutes of molecular cluster or nanoparticles. The encapsulated CNT-oligonucleotide/polypeptide or other CNT based bio-nano-complex can be further exploited for applications such as molecular electronics, sensors, electronic DNA sequencing, and nanotechnology of gene/drug delivery systems.

scholarly journals Nanofabrication Techniques in Large-Area Molecular Electronic Devices

2020 ◽  
Vol 10 (17) ◽  
pp. 6064
Author(s):  
Lucía Herrer ◽  
Santiago Martín ◽  
Pilar Cea
Keyword(s):  
Molecular Electronics ◽  
Global Economy ◽  
Electronic Devices ◽  
Functional Materials ◽  
Large Area ◽  
Molecular Electronic ◽  
Hybrid Technology ◽  
Top Contact ◽  
Silicon Based ◽  
Molecular Electronic Devices

The societal impact of the electronics industry is enormous—not to mention how this industry impinges on the global economy. The foreseen limits of the current technology—technical, economic, and sustainability issues—open the door to the search for successor technologies. In this context, molecular electronics has emerged as a promising candidate that, at least in the short-term, will not likely replace our silicon-based electronics, but improve its performance through a nascent hybrid technology. Such technology will take advantage of both the small dimensions of the molecules and new functionalities resulting from the quantum effects that govern the properties at the molecular scale. An optimization of interface engineering and integration of molecules to form densely integrated individually addressable arrays of molecules are two crucial aspects in the molecular electronics field. These challenges should be met to establish the bridge between organic functional materials and hard electronics required for the incorporation of such hybrid technology in the market. In this review, the most advanced methods for fabricating large-area molecular electronic devices are presented, highlighting their advantages and limitations. Special emphasis is focused on bottom-up methodologies for the fabrication of well-ordered and tightly-packed monolayers onto the bottom electrode, followed by a description of the top-contact deposition methods so far used.

SINGLE WALL BAMBOO SHAPED CARBON NANOTUBE: A MOLECULAR DYNAMICS AND ELECTRONIC STUDY

2006 ◽  
Vol 17 (02) ◽  
pp. 187-196 ◽  
Author(s):  
OSMAN BARIŞ MALCIOĞLU ◽  
EMRE TAŞCI ◽  
ŞAKİR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Molecular Dynamics ◽  
Thermal Stability ◽  
Carbon Nanotube ◽  
Electronic Properties ◽  
Coordination Number ◽  
Structural Model ◽  
Molecular Dynamics Method ◽  
Molecular Electronic ◽  
Dynamics Method

Thermal stability and molecular electronic properties of a single walled, bamboo shaped carbon nanotube has been investigated. Molecular dynamics method is applied to investigate thermal stability, and electronic properties are calculated at the Extended Huckel level. Although bamboo shaped carbon nanotubes observed in experimental literature are multi-walled, it is shown that the suggested structural model in this work, which is single-walled, is also both thermodynamically and energetically stable. Bamboo shape of the model investigated is due to periodical coronene-like spacers. The resultant structure is compartmented, having geometrical aberrations in the vicinity of spacers. There is no degradation in the average coordination number. The geometrical aberrations in the vicinity of spacers is due to curvature induced by the pentagons of the resultant geometry.

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