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Questions tagged [charge-transfer]

For questions about charge transfer processes in materials and molecules

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6 votes
1 answer
47 views

Has anyone used Critic2 with Quantum ESPRESSO? Need help to determine non-nuclear charge determination

I have installed Critic2. Need to know how to determine interstitial site locations of a structure and their charges in those sites (in non nuclear maxima sites). I have calculated 3D charge densities ...
Sak's user avatar
  • 981
3 votes
0 answers
63 views

Difference between pi-pi* transition and intramolecular charge transfer ICT in organic solar cells?

Intramolecular charge transfer (ICT( occurs from donors to acceptors in molecules. This phenomenon can be observed by visualizing the charge distribution patterns of HOMO and LUMO. While studying D-A ...
diamond999's user avatar
4 votes
0 answers
60 views

How to calculate charge transfer (CT) in NBO Analysis using Gaussian 09?

I have a coronene structure, functionalized with hydroxyl groups. I want to calculate the charge transfer (CT) between the coronene and the hydroxyl group, using NBO analysis as implemented in ...
Bruno's user avatar
  • 233
2 votes
1 answer
91 views

What is the basic equation for total charge calculation from a 3D cube file of charge density file?

I have a 3D charge density file, calculated from Quantum Espresso DFT. If someone calculates the total charge (number of electrons) of an unit cell from that cube file (using a numerical approximation ...
Sak's user avatar
  • 981
9 votes
1 answer
328 views

Transiesta output through a single gold atom

I am looking for the electron transport study in a single gold atom, like the system of single carbon atom shown in transiesta paper by Nick Papior et al. Computer Physics Communications, 212, 8-24, (...
sushil's user avatar
  • 329
6 votes
1 answer
470 views

How to extract information from Charge Density Different?

I would like to learn more about Charge density different and would like suggestion for how to get any information from the Charge Density Different plots. How accurate it is and if anyone have ...
Ngan Huynh's user avatar
10 votes
2 answers
1k views

How to perform charge analysis for a molecule

I am doing dehydrogenation of a molecule (say $\ce{C12H12}$) and I want to do charge analysis for dehydrogenated system ($\ce{C6H6}$). How I can proceed? I can use Quantum ESPRESSO and Gaussian ...
astha's user avatar
  • 1,673
8 votes
2 answers
225 views

How can I do a charge transfer study in bulk crystalline materials?

Let's say a supercell has 100 atoms, and we want to see how charge is transferred from/to an atom to/from its nearest neighbours. I am more interested in knowing how to do this with density functional ...
Hitanshu Sachania's user avatar
8 votes
1 answer
105 views

Working with charged surfaces

A previous question addressed how to deal with charge defects in bulk materials. What can be done to treat a 2D surface with respect to charge? For example, how can an absorption energy of OH- on Pt(...
Tristan Maxson's user avatar
12 votes
1 answer
244 views

3D Poisson equation solver for arbitrary charge distribution?

I am trying to compute the electrostatic potential profile from a distribution of point-charges that were output from an MD simulation. Does anyone know of ready-made Poisson solver packages that are ...
anneb101's user avatar
  • 995
19 votes
1 answer
135 views

How is Poier and Jensen's Bond Capacity Model Parameterized and Optimized?

I am working on adding a charge polarization model into my own research and have been exploring a few approaches. One of the most attractive options is the Bond Capacity (BC herein) model of Paolo and ...
KidA3995's user avatar
  • 191
22 votes
2 answers
169 views

How are charge transfer processes modeled in materials?

I'm interested in looking at current flow across a nanoscale junction, specifically a pair of electrodes linked by a molecular bridge. How is this sort of problem typically approached? I'm vaguely ...
Tyberius's user avatar
  • 15.6k