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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Issues simulating the shape transition of silicon clusters using LAMMPS

I have been trying to write an input file for lammps to simulate the shape transition of a nanoparticle of silicon using multiple potentials to obtain the best structure, which I will compare with a ...
Hadjmohammad Abderahmane's user avatar
3 votes
1 answer

Bending rigidity of the nanomaterial from MD simulation

The literature seems to be very diverse in measuring the bending rigidity of the nanomaterial from MD simulation. I have seen people often use this relation from continuum mechanics $$k = \frac{Eh^3}{...
Roshan Shrestha's user avatar
3 votes
0 answers

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
  • 929
4 votes
0 answers

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
  • 880
7 votes
1 answer

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 ...
Rithish's user avatar
  • 71
8 votes
1 answer

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
  • 1,663
7 votes
1 answer

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, ...
Anoop A Nair's user avatar
  • 4,428
11 votes
1 answer

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 ...
Shafayet Rahat's user avatar
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 ...
Timothy's user avatar
  • 479
2 votes
0 answers

nanoparticle synthesis by precipitation methods [closed]

nano particle synthesis Anyone about nano particle synthesis by precipitation methods? what are the different precipitation methods?
Danish's user avatar
  • 21
16 votes
1 answer

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 ...
Magic_Number's user avatar
13 votes
2 answers

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 ...
jboy's user avatar
  • 1,131
20 votes
2 answers

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 ...
Cody Aldaz's user avatar
  • 7,957