Questions tagged [nanostructures]

Questions related to nanostructures in materials modeling.

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Can you Calculate Magnetism at a Material's Surface?

I'm doing some research on FePt L10 nanoparticles, and I'd like to know how their surfaces affect their magnetic properties. However, I can't seem to find any papers on this topic. Specifically, I ...
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Obtaining bulk cut structure

I am studying nanoclusters which I have searched 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 in it. ...
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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

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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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 ...
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5 votes
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Define stress-strain for a multi-wall carbon nanotubes bundle

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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6 votes
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Are there tools to calculate the electrical conductivity of 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

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 votes
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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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8 votes
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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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8 votes
1 answer
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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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9 votes
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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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10 votes
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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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11 votes
3 answers
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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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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.
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13 votes
1 answer
223 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 ...
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12 votes
1 answer
146 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 (...
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20 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 ...
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17 votes
1 answer
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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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