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.

Filter by
Sorted by
Tagged with
6
votes
0answers
36 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 ...
6
votes
1answer
53 views

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, ...
10
votes
1answer
210 views

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 ...
1
vote
0answers
221 views

How ductile is C60?

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 ...
2
votes
0answers
34 views

nanoparticle synthesis by precipitation methods [closed]

nano particle synthesis Anyone about nano particle synthesis by precipitation methods? what are the different precipitation methods?
15
votes
1answer
158 views

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 ...
11
votes
2answers
157 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 ...
20
votes
2answers
183 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 ...