Electronic property and charge carrier mobility of one-dimensional nanowires consisting of C20 cages

2016 ◽  
Vol 94 (8) ◽  
pp. 674-679
Author(s):  
Hongcun Bai ◽  
Wenxin Ji ◽  
Ping Xue ◽  
Weiye Qiao ◽  
Yujia Ma ◽  
...  
Keyword(s):  
Building Blocks ◽  
Charge Carrier Mobility ◽  
Electronic Charge ◽  
Charge Mobility ◽  
One Dimensional ◽  
Semiconducting Properties ◽  
The One ◽  
Dynamics Simulations ◽  
Deformation Potential Theory ◽  
Effective Mass Approach

This work presented theoretical studies on the one-dimensional (1D) nanowires constructed from fullerene C20 cages based on first-principle calculations. The relative energies, electronic, charge transport, and mechanical properties of the 1D nanowires were investigated systemically and in detail. It is found that formations of the C20 nanowires built from isolated cages were all energetically favorable. They also exhibit high kinetic stability according to molecular dynamics simulations. Although they were all constructed with C20 cages as building blocks, NW-2–NW-6, and NW-9 are semiconductors, whereas NW-1, NW-7, and NW-8 exhibit metallic property. Thus the metallic/semiconducting properties of the 1D C20 nanowires can be mainly determined by the connecting patterns. High charge mobility was revealed for the 1D C20 nanowires based on the deformation potential theory and effective mass approach. Further understanding of the charge mobility is achieved with the aid of crystal orbital analyses. Moreover, the mechanical property of the 1D C20 nanowires was also studied based on the results of Young’s modulus.

Substrate induced freezing, melting and depinning transitions in two-dimensional liquid crystalline systems

2022 ◽  
Author(s):  
Bharti bharti ◽  
Debabrata Deb
Keyword(s):  
Molecular Dynamics ◽  
Liquid Crystals ◽  
Molecular Dynamics Simulations ◽  
Liquid Crystalline ◽  
Two Dimensional ◽  
One Dimensional ◽  
The One ◽  
Dynamics Simulations

We use molecular dynamics simulations to investigate the ordering phenomena in two-dimensional (2D) liquid crystals over the one-dimensional periodic substrate (1DPS). We have used Gay-Berne (GB) potential to model the...

Semiconducting Properties and Phase-Matching Nonlinear Optical Response of the One-Dimensional Selenophosphates ANb2PSe10 (A = K, Rb, and Cs)

2014 ◽  
Vol 27 (1) ◽  
pp. 255-265 ◽  
Author(s):  
Jonathan C. Syrigos ◽  
Daniel J. Clark ◽  
Felix O. Saouma ◽  
Samantha M. Clarke ◽  
Lei Fang ◽  
...  
Keyword(s):  
Nonlinear Optical ◽  
Optical Response ◽  
Nonlinear Optical Response ◽  
Phase Matching ◽  
One Dimensional ◽  
Semiconducting Properties ◽  
The One

ChemInform Abstract: Semiconducting Properties and Phase-Matching Nonlinear Optical Response of the One-Dimensional Selenophosphates ANb2PSe10(A: K, Rb, and Cs).

ChemInform ◽  
2015 ◽  
Vol 46 (12) ◽  
pp. no-no
Author(s):  
Jonathan C. Syrigos ◽  
Daniel J. Clark ◽  
Felix O. Saouma ◽  
Samantha M. Clarke ◽  
Lei Fang ◽  
...  
Keyword(s):  
Nonlinear Optical ◽  
Optical Response ◽  
Nonlinear Optical Response ◽  
Phase Matching ◽  
One Dimensional ◽  
Semiconducting Properties ◽  
The One

scholarly journals Steering Molecular Dynamics Simulations of Membrane-Associated Proteins with Neutron Reflection Results

2019 ◽  
Author(s):  
Bradley W. Treece ◽  
Frank Heinrich ◽  
Arvind Ramanathan ◽  
Mathias Lösche
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Real Space ◽  
Time Averaging ◽  
One Dimensional ◽  
Neutron Reflection ◽  
Interfacial Structures ◽  
Associated Proteins ◽  
The One ◽  
Dynamics Simulations

AbstractWe present a method to incorporate structural results from neutron reflectometry, a technique that determines interfacial structures such as protein-membrane complexes at a solid surface, into molecular dynamics simulations. By analyzing component volume occupancy profiles, which describe the one-dimensional distribution of a particular molecular component within an interfacial architecture, we construct a real-space constraint in the form of a biasing potential for the simulation that vanishes when the simulated and experimental profiles agree. This approach improves the correspondence between simulation and experiment, as shown for an earlier investigation where an NR-derived structure was well captured by an independent MD simulation, and may lead to faster equilibration of ensemble structures. We further show that time averaging of the observable when biasing with this approach permits fluctuations about the average, which are necessary for conformational exploration of the protein. The method described here also provides insights into systems that are characterized by NR and MD when the two show slight differences in their profiles. This is particularly valuable for studies of proteins at interfaces that contain disordered regions since the conformation of such regions is difficult to judge from the analysis of one-dimensional experimental profiles and take prohibitively long to equilibrate in simulations.

Exploring the Multidimensional Facets of Authoritarianism: Authoritarian Aggression and Social Dominance Orientation

2008 ◽  
Vol 67 (1) ◽  
pp. 51-60 ◽  
Author(s):  
Stefano Passini
Keyword(s):  
Social Dominance ◽  
Factor Model ◽  
Three Dimensional ◽  
Social Dominance Orientation ◽  
Model Fit ◽  
Regression Analyses ◽  
One Dimensional ◽  
Confirmatory Factor ◽  
The One ◽  
Better Than

The relation between authoritarianism and social dominance orientation was analyzed, with authoritarianism measured using a three-dimensional scale. The implicit multidimensional structure (authoritarian submission, conventionalism, authoritarian aggression) of Altemeyer’s (1981, 1988) conceptualization of authoritarianism is inconsistent with its one-dimensional methodological operationalization. The dimensionality of authoritarianism was investigated using confirmatory factor analysis in a sample of 713 university students. As hypothesized, the three-factor model fit the data significantly better than the one-factor model. Regression analyses revealed that only authoritarian aggression was related to social dominance orientation. That is, only intolerance of deviance was related to high social dominance, whereas submissiveness was not.

Adiabatic large polarons in anisotropic molecular crystals

2011 ◽  
Vol 35 (1) ◽  
pp. 15-27
Author(s):  
Zoran Ivić ◽  
Željko Pržulj
Keyword(s):  
Energy Transfer ◽  
Effective Mass ◽  
Molecular Crystals ◽  
Single Chain ◽  
Proper Understanding ◽  
One Dimensional ◽  
Interchain Coupling ◽  
Large Polaron ◽  
The One

Adiabatic large polarons in anisotropic molecular crystals We study the large polaron whose motion is confined to a single chain in a system composed of the collection of parallel molecular chains embedded in threedimensional lattice. It is found that the interchain coupling has a significant impact on the large polaron characteristics. In particular, its radius is quite larger while its effective mass is considerably lighter than that estimated within the one-dimensional models. We believe that our findings should be taken into account for the proper understanding of the possible role of large polarons in the charge and energy transfer in quasi-one-dimensional substances.

General Trend of Negative Transference Number in Li Salt/Ionic Liquid Mixtures

2019 ◽  
Author(s):  
Nicola Molinari ◽  
Jonathan P. Mailoa ◽  
Boris Kozinsky
Keyword(s):  
Ionic Liquid ◽  
Transference Number ◽  
Liquid Mixtures ◽  
Single Linkage ◽  
Self Diffusion ◽  
Wide Range ◽  
Single Linkage Cluster ◽  
Concentrated Solution ◽  
The One ◽  
Dynamics Simulations

We show that strong cation-anion interactions in a wide range of lithium-salt/ionic liquid mixtures result in a negative lithium transference number, using molecular dynamics simulations and rigorous concentrated solution theory. This behavior fundamentally deviates from the one obtained using self-diffusion coefficient analysis and agrees well with experimental electrophoretic NMR measurements, which accounts for ion correlations. We extend these findings to several ionic liquid compositions. We investigate the degree of spatial ionic coordination employing single-linkage cluster analysis, unveiling asymmetrical anion-cation clusters. Additionally, we formulate a way to compute the effective lithium charge that corresponds to and agrees well with electrophoretic measurements and show that lithium effectively carries a negative charge in a remarkably wide range of chemistries and concentrations. The generality of our observation has significant implications for the energy storage community, emphasizing the need to reconsider the potential of these systems as next generation battery electrolytes.<br>

The Influence of Nitrogen Position on Charge Carrier Mobility in Enantiopure Aza[6]helicene Crystals

2018 ◽  
Author(s):  
Francesco Salerno ◽  
Beth Rice ◽  
Julia Schmidt ◽  
Matthew J. Fuchter ◽  
Jenny Nelson ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Carrier ◽  
Carrier Mobility ◽  
Chemical Structure ◽  
Crystal Packing ◽  
Charge Carrier Mobility ◽  
Individual Factor ◽  
Charge Mobility ◽  
Order Of Magnitude ◽  
Small Change

<p>The properties of an organic semiconductor are dependent on both the chemical structure of the molecule involved, and how it is arranged in the solid-state. It is challenging to extract the influence of each individual factor, as small changes in the molecular structure often dramatically change the crystal packing and hence solid-state structure. Here, we use calculations to explore the influence of the nitrogen position on the charge mobility of a chiral organic molecule when the crystal packing is kept constant. The transfer integrals for a series of enantiopure aza[6]helicene crystals sharing the same packing were analysed in order to identify the best supramolecular motifs to promote charge carrier mobility. The regioisomers considered differ only in the positioning of the nitrogen atom in the aromatic scaffold. The simulations showed that even this small change in the chemical structure has a strong effect on the charge transport in the crystal, leading to differences in charge mobility of up to one order of magnitude. Some aza[6]helicene isomers that were packed interlocked with each other showed high HOMO-HOMO integrals (up to 70 meV), whilst molecules arranged with translational symmetry generally afforded the highest LUMO-LUMO integrals (40 - 70 meV). As many of the results are not intuitively obvious, a computational approach provides additional insight into the design of new semiconducting organic materials.</p>

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