Questions tagged [nanostructures]

Questions related to nanostructures in materials modeling.

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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 ...
Jaafar Mehrez's user avatar
6 votes
1 answer
119 views

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 ...
Hemanth Haridas's user avatar
9 votes
1 answer
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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. ...
Vladislav Gladkikh's user avatar
3 votes
1 answer
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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 ...
Laura's user avatar
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Can you Calculate Magnetism at a Material's Surface?

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 ...
Connor's user avatar
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4 votes
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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 ...
DGKang's user avatar
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1 answer
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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?
Delaram Nematollahi's user avatar
3 votes
0 answers
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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 ...
Parmeet Singh EP 066's user avatar
6 votes
1 answer
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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 ...
thehereandnow's user avatar
5 votes
0 answers
86 views

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 ...
Marco Di Gennaro's user avatar
6 votes
2 answers
194 views

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 ...
PBH's user avatar
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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. ...
PBH's user avatar
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6 votes
1 answer
226 views

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 ...
PBH's user avatar
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8 votes
0 answers
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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 ...
Parmeet Singh EP 066's user avatar
8 votes
1 answer
149 views

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 ...
astha's user avatar
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10 votes
1 answer
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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 ...
Camps's user avatar
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10 votes
1 answer
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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 ...
Jack's user avatar
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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 ...
Timothy's user avatar
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1 answer
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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 ...
Timothy's user avatar
  • 479
11 votes
3 answers
1k views

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. ?
Niraja moharana's user avatar
6 votes
1 answer
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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.
Kibria Shabbir's user avatar
14 votes
1 answer
355 views

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 ...
user7077252's user avatar
12 votes
1 answer
170 views

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 (...
Camps's user avatar
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21 votes
4 answers
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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 ...
Camps's user avatar
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17 votes
1 answer
107 views

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 ...
epalos's user avatar
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