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12 votes
Accepted

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

There are several DFT based commercial or open source softwares that could be used to simulate the optical properties of nanomaterials, particularly metallic nanoparticles. Basically, what you are ...
Mithridates the Great's user avatar
11 votes

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

Well, to answer properly this question first we would need a clarification about the nature of the CIF file. This type of file is Crystallographic Information File, which means that it is devoted to ...
SalvaCardona's user avatar
  • 1,590
9 votes

Calculate number of electrons per shell for an atom

Yes - you can just pre-calculate them and hard-code them into your code, so that the script is simply a conditional switch that returns the required array when given the atomic number, without any ...
wzkchem5's user avatar
  • 9,670
8 votes

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

Two things are mixed in the question. How to create atomistic model of a core-shell nanoparticle? Are both the core and the shell assumed to be crystalline? Most likely you will need is to write a ...
marcin's user avatar
  • 1,800
8 votes

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

DDSCAT You can use the DDSCAT (Discrete Dipole Scattering) package for nanoparticles >5 nm. Many of the optical properties of nanoparticles (absorption, scattering, extinction coefficient) can be ...
Alan McLean's user avatar
7 votes

How to design nanorod

So I have been researching Quantum Dots but I will give you some advice on how could you go about creating your structure using VESTA and add ligands using IQ mol. You should watch this video first - ...
Parmeet Singh EP 066's user avatar
5 votes
Accepted

How do I predict the structure of a nanoparticle with Calypso and Quantum ESPRESSO?

1) Using CALYPSO with 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 ...
Anoop A Nair's user avatar
  • 4,496
5 votes

Bending rigidity of the nanomaterial from MD simulation

Finally, a question involving my PhD! In my work I studied the nano-rigidity of DNA duplexes to see if they were good materials for making nano-walkers. (Spoiler alert: duplexes aren't great; origami ...
Shern Ren Tee's user avatar
4 votes

Issues simulating the shape transition of silicon clusters using LAMMPS

Most molecular dynamics force fields are set up to model either bulk systems or large unreactive molecules (like proteins). They are not designed for small systems (such as a 13-atom nanoparticle) ...
Shern Ren Tee's user avatar
4 votes
Accepted

Why do interaction potential parametrizations of bulk systems not work for corresponding nano-systems?

Did you check that the bulk structures are stable? If they are, then the Coulomb part should be working, and the problem might be in your model. This type of problem is actually relatively common. If ...
Susi Lehtola's user avatar
  • 19.7k
3 votes

How to calculate Transport coeffiecients for 0 D systems?

From the standpoint of simulations, a quantum dot would be more like a smallish 3D system. Depending on the number of atoms in the qdot, it could be simulated directly. You would simply need set up an ...
taciteloquence's user avatar

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