Questions tagged [nanostructures]
Questions related to nanostructures in materials modeling.
34 questions
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How to model drug adsorption on nanomaterial?
I have a substance, a Cu-bisphenanthroline complex, and I want to examine its adsorption on different materials. I am considering carbon and silica, and possibly something else like liposomes to ...
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how to determine the distance between metallic electrodes and channel materials at the interface?
We need attach the electrodes to channel materials (no matter the channel materials is 0D,1D ,2D or 3D),while we have to determine the distance between metallic ...
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which electrode is better when calculating seeback coefficient of a 2D semiconductor? bulk metal electrodes or semiconductor material itself
I would like to calculate the seeback coefficient of a 2D semiconductor.
I am thinking,
If I use bulk metallic electrodes, the semicondutor itself is not heated because transiesta can only put ...
- 167
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Siesta: Is that the advantage of using bulk-like metallic electrodes we can calculate channel materials of arbitrary length?
When we talk about adding extra screening layers to screen charges towards electrodes when we use semiconductors as electrodes,it sounds like the screening layers are not what we expect in our device. ...
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Are the results reliable if I use semiconductors as electrodes with long screening layers?
If I have enough computing resources to process very large systems so that I could use semiconductors as electrodes no matter how long the screening layer needed, will the results I get be reliable or ...
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siesta: Why are graphene nanoribbons with finite gaps used as electrodes without needing much more screening layers?
I did know one should use bulk-like metallic electrodes to avoid problems with screening and Fermi-level definition, and if I have to use semiconductors as electrodes, I need extra screening layers in ...
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siesta: current-voltage threshold value is not consistent with the band gap value
I am simulating the current-voltage characteristic of armchair graphene nanoribbons.
Here is my device:
First, I got the band structure of armchair graphene nanoribbons electrode in its supercell.
...
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Is there a tool for generating nanotube from an arbitrary 2D structure?
I'm working on creating a specific nanotube structure with a non-hexagonal surface lattice. I have the 2D structure of the walls (basically a 3-atom-width structure, alike, but not, a layer of MoS2) ...
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What software is fit for calculating an atomic and electronic structure of a newly formed nanocluster after injecting impurities into an initial one?
Let's suppose there is a nanocluster and its structrure is known. The problem is to inject impurities into this nanocluster. The impurities can be injected in different quantitites but consist only of ...
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Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes
Dear Matter Modeling Stack Exchange community,
I am currently working on calculating the electronic and structural properties of Transition Metal Dichalcogenide (TMD) nanotubes using DFT, with a ...
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Use of genetic algorithm based methods for geometry optimization
What are the benefits or pitfalls in using a GA based optimizer for geometry optimization instead of a more traditional Hessian based algorithm?
It can be argued that performing single point energy ...
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How to stack graphene and hBN on top of each other?
I read in papers (e.g. link) about AA stacking, where C atoms are above the B and N atoms, and AB stacking where one C atom is above the N or B atom, while the other C atom is above the h-BN hexagon.
...
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Why can graphene nanoribbons be safely used as electrdes, despite having a finite band gap?
I was following the following this tutorial.
As far as my understanding goes, one should use bulk-like metallic electrodes to avoid problems with screening and Fermi-level definition.
Can someone ...
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Can you Calculate Magnetism at a Material's Surface? [closed]
I'm researching FePt L10 nanoparticles and want to know how their surfaces affect their magnetic properties. However, I can't seem to find any papers on this topic.
Specifically, I would like to know ...
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How are bulk cut structures obtained? [closed]
I am studying nanoclusters in which I have searched the DFT energy landscape and data mining was performed. As the next step, I am trying to prepare a few bulk cut structures but I have no experience ...
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Which software can I use to model a nanotube with a triangular lattice shape and extract from it the lammps input file?
I am looking for a software to build my own chice of lattice nanotube and get the lammps input file for it.
Do you have any suggestions?
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How to cut a Nano material from a cif file properly [closed]
I am not asking which software to use to or how to remove atoms from a supercell. But rather how to decide which part should be removed. Like do I give preference to some surfaces or some particular ...
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Is it possible to simulate the intercalation of hydrogen nanobubbles?
Is it possible to simulate the intercalation of hydrogen nanobubbles into 2D layered materials using first principles calculations such as Density Functional Theory? Would this require a multi-scale ...
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Define stress-strain for a multi-wall carbon nanotubes bundle [closed]
I want to simulate a MWCNT bundle in which the central MWCNT is pulled out of the bundle.
How to define the stress/strain curve of such system?
I am building my system with scikit-nano and using ...
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Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?
Are there any free to use tools which can be used to calculate the electrical conductivity of nanostructured materials. The systems that I am interested in consist of several thousand atoms, and ...
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Validity of estimating electron relaxation time using the smallest cross section of a structure [closed]
I am studying nano-scale constrictions in semiconductor materials. Imagine two nano-particles joined together by a single point of crystalline contact to look like an hour-glass filled with sand. ...
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6
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Nanowire Band Structure using Siesta DFT
I'm working with the Siesta DFT software, and managed to reproduce the band structure of bulk Si without any issues. However, when trying the same with a Si nanowire, the band structure looks nowhere ...
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How to compare the stability of two nano-structures using ab-inito calculations? [closed]
I have recently started working on Double Perovskites Quantum Dots and one of the main issue with them is that they are not much stable. Some papers did talk about how much stable there compounds are ...
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How to design nanorod
I know how to create the nanowire using Materials Studio.
The difference between the nannowire and the nanorod is the aspect ratio.
But I am not sure where should I fix the width and length of the ...
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Can I have a bond formed for only one spin?
I'm making a topological analysis of a nanotube interacting with some metals.
The steps for the calculations were:
Optimizing the geometry (I am using SIESTA code).
Obtain the electronic density for ...
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What's the past and future of 2D materials since graphene?
Since the discovery of graphene in 2004, two-dimensional (2D) materials have been a hot topic in the community of condensed matter physics, which can be considered as the candidate for next-generation ...
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Has there been research on improving the strength of graphene-based materials?
I read that brittle materials tend to have an observed strength much less than its theoretical strength because they tend to have surface cracks and whatever tension is applied gets greatly magnified ...
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Has there been any research on the stability of buckminsterfullerene?
C60 can refer to any substance composed of molecules with 60 carbon atoms. Buckminsterfullerene on the other hand is specifically the substance composed of soccer ball shape molecules with 60 carbon ...
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How to build a nanocluster?
What are the software tools (if possible open source) or methods we can use for constructing a nanocluster, most preferably with high symmetry such as icosahedron, octahedron, cuboctahedron etc. ?
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Generating glass nanocomposite structure in VESTA
I want to draw Pd(75)Au(5)Si(20) metallic glass nanocomposite. How to draw exact this metallic glass nanocomposite.
14
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1
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How do I know if the reconstruction in the picture is a 2x2 reconstruction?
How do I know if the reconstruction in the picture is a 2x2 reconstruction or not?
I believe that this corresponds to a 2x2 reconstruction because there's an even ...
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Why are condensed matter predictions considered on par with experiment, while structural biology modeling receives more skepticism?
I have two main modeling research lines: one related to structural biology (including rational drug design, de novo design, polymorphism, etc.) and the other one related to condensed matter (...
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What are the types of bond orders?
I am studying the interaction of a metal with a nanostructure. As we can not trust graphical software about the bond formation, I decided to analyze them using the software Multiwfn.
It happens that ...
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17
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How do you model quantum-confinement effects in optically active (e.g. plasmonic) mesoscopic structures?
Optically active materials, and particularly metals can be described fairly well with Classical Electrodynamics. For example, interfaces can be modeled using the Drude model, and for spherical ...
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