Questions tagged [nanostructures]

Questions related to nanostructures in materials modeling.

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0answers
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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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0answers
75 views

How to compare the stability of two nano-structures using ab-inito calculations?

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 ...
7
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1answer
105 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 ...
9
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1answer
94 views

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 ...
9
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1answer
283 views

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 ...
-4
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1answer
112 views

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 ...
0
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1answer
307 views

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 ...
11
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3answers
758 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. ?
6
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1answer
40 views

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.
12
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0answers
120 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 ...
8
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0answers
56 views

Structural biology vs condensed matter prediction

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 (...
19
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4answers
560 views

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 ...
17
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1answer
85 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 ...