Questions tagged [nanoparticles]

Questions related to nanoparticles. A nanoparticle is usually defined as a particle of matter that is between 1 and 100 nanometres in diameter.

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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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3 votes
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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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6 votes
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Calculate number of electrons per shell for an atom

Suppose you are given the atomic number of an element, e.g. Technetium, which is 43. Is it possible to return an array which shows the distribution of electrons across different shells of an atom ...
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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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6 votes
1 answer
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How to calculate Transport coeffiecients for 0 D systems?

I would like to calculate the thermal transport coefficients like Thermal Conductivity, Seebeck coefficient etc for thermoelectric 0 D systems (quantum dots, nanoclusters ..etc). For bulk materials, ...
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11 votes
1 answer
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How do I predict the structure of a nanoparticle with Calypso and Quantum ESPRESSO?

I want to create a nanoparticle of CuO and predict it's structure. I've done unit cell relaxation with Quantum ESPRESSO. One tool to predict nanocluster structure is Calypso which is PSO-based. I'm ...
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1 vote
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How ductile is C60? [closed]

According to a web page I can no longer find, some brittle materials such as glass have a very high theoretical strength but they tend to have surface cracks which magnify tension at the tip greatly ...
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2 votes
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nanoparticle synthesis by precipitation methods [closed]

nano particle synthesis Anyone about nano particle synthesis by precipitation methods? what are the different precipitation methods?
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15 votes
1 answer
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Why do interaction potential parametrizations of bulk systems not work for corresponding nano-systems?

I am studying several thermodynamics properties of crystalline iron oxides ($\ce{Fe3O4}$, $\gamma-\ce{Fe2O3}$) in their solid phases by MD simulations. At the moment, I am facing many difficulties in ...
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12 votes
2 answers
321 views

How may I create a CIF for a core-shell nanostructure? Is it possible in VESTA, or elsewhere?

All the tutorials I see online for creating a molecular model are either for small molecules or for crystal systems. I can't seem to figure out how to create a model for a core-shell nanoparticle. Is ...
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20 votes
2 answers
214 views

What software are used to model the optical behavior of metallic nanoparticles?

It's fairly routine to calculate absorption of single molecules, essentially this can be done by calculating the excited-state wavefunctions and the oscillator strengths between the states. For ...
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