Questions tagged [surfaces]

For questions around the modeling and description of materials surfaces

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7
votes
1answer
47 views

Electron Affinity of Semiconductors via DFT

Can we calculate electron affinity of a semiconductor (e.g., for Si) using density functional theory calculations in VASP? Which calculations are needed to compute electron affinity and band offsets?
8
votes
1answer
52 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(...
12
votes
2answers
346 views

What is Surface termination and how to make surface termination of a crystal structure?

I want to calculate the surface energy of CuO and for that, I've asked CuO (monoclinic) crystallographic plane and their relaxed surface energy. But for the lack of knowledge of the surface ...
13
votes
1answer
113 views

What progress has been made in modelling photocatalytic reactions on semiconductor surfaces?

For example, are there any methods to allow for modeling of photo-oxidation or photo-reduction of a compound on a semiconductor surface? It appears there has been a lot of work on the bulk properties ...
10
votes
0answers
53 views

Sample LAMMPS file for graphene growth on a metal surface

I am working with graphene growth on metal substrates. But I need some sample codes to know if I am doing it in the right way because running multiple simulations in LAMMPS takes a lot of time. Can ...
5
votes
0answers
32 views

Key points for studying surfaces intended for researchers on gas phase [closed]

A common situation is that researches move slightly from their expertise area. In that cases, the tutorials for beginners are not suitable. A common doubt is "This is reasonable, I am sure but: will ...
6
votes
1answer
56 views

How to calculate the energy of a surface?

I want to study the interaction of a surface with some molecules (green house effect gases). To obtain the binding energy, the procedure is to calculate the energy of both systems separately $E_\...
13
votes
1answer
135 views

What are the steps to prepare a surface for molecular adsorption simulations on it?

I want to study the interaction of a given surface with some molecules. How should I prepare the surface for that kind of simulation? By prepare the surface I mean how many atom layers, how many of ...
15
votes
1answer
65 views

Protein cavities - methodological starting point for basic characterization

Characterizing surface properties is important for understanding how proteins execute their function by interacting with other molecules. This includes characterizing cavities. Perhaps the simplest ...
15
votes
2answers
90 views

How to model a random distribution of molecules attached to a surface?

In the same aspect as some of my previous questions, I am interested in modeling molecules on different surfaces and to study the interfacial effect on them. One of the most important problems that ...
17
votes
1answer
104 views

Fermi level change in surfaces with adsorbed molecules

In a DFT standard calculation of a solid 3D material (i.e. bulk metal), one of the properties that can be obtained is the Fermi level $E_F$. This feature is related with the required work to add an ...
19
votes
2answers
127 views

How to model heterogeneous catalysis?

Heterogeneous catalysis is known to be very important: Approximately 35% of the world's GDP is influenced by catalysis. The production of 90% of chemicals (by volume) is assisted by solid catalysts....
16
votes
3answers
163 views

Computational tools for automatic creation of surface slab models of complex systems

I am looking for computational tools that can be used to automatize the generation surface slab models of latices of oxides, layered oxides, perovskites etc. I have found a promising Python package, ...
14
votes
1answer
39 views

The upper limit for the atomic adsorption energy value on a slab surface?

I want to adsorb atomic oxygen on a slab surface. The adsorption energy I am calculating is around -10 eV. Which seems higher to me than I expected. My question is this: Is this value reasonable ...
15
votes
1answer
105 views

Generating special quasirandom structures (SQS) for surface calculations?

Given that most of the available codes for performing DFT calculations work with periodic boundary conditions, there are tools like mcsqs as a part of the Alloy ...
18
votes
1answer
93 views

Are plane-wave basis sets reliable for modeling adsorption processes?

Plane-wave basis sets are useful in the calculation of periodic systems and can be used in combination with pseudopotentials. However, when dealing with surfaces the system is no longer periodic in, ...