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11 votes

What are the types of bond orders?

Wiberg (1968) Let's start with the "classic" bond order paper by Ken Wiberg (born in 1927 and still alive!). The Wiberg Bond Index (WBI) between fragments A and B of AB is calculated as ...
Nike Dattani - No Free Time's user avatar
10 votes
Accepted

What's the past and future of 2D materials since graphene?

Actually, if you allow for quasi-2D systems, graphene has had a recent renaissance starting with the experimental discovery of correlated states in "magic angle" twisted bilayer graphene, ...
Anyon's user avatar
  • 4,741
9 votes

How to build a nanocluster?

A possible tool is the ASE python package (open-source): https://wiki.fysik.dtu.dk/ase/ase/cluster/cluster.html Another tool is materials studio software. Unfortunately, it is not free.
Jack's user avatar
  • 15.2k
8 votes

What are the types of bond orders?

How to test bond order methods for chemical consistency Some of the bond order methods that claim to work do not give consistent results across different SZ values of a spin multiplet or different ...
Thomas Manz's user avatar
8 votes

What are the types of bond orders?

Laplacian Bond Order This method is an extension of the QTAIM (Quantum Theory of Atoms In Molecules) concept of using the Laplacian of the electron density $\nabla^2\rho$ to characterize bonding. ...
Tyberius's user avatar
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8 votes

What are the types of bond orders?

It depends on what you want from it. If you're an organic chemist, you'd be mostly interested in the type of bond (single, double, triple, aromatic), and for that the bond order is most relevant (but ...
MSwart's user avatar
  • 1,064
8 votes

How to build a nanocluster?

Nanocut From its site: Nanocut is a program designed to cut out various objects from three dimensional crystal structures. It is aimed to be helpful when creating geometry input for atomistic ...
Camps's user avatar
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7 votes
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Use of genetic algorithm based methods for geometry optimization

The paper you cite has certainly left a legacy, but it is by now almost 30 years old! I think its main insight is in applying physics-agnostic, information-theoretic ideas to atomistic coordinates. (...
Shern Ren Tee'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

Can I have a bond formed for only one spin?

Yes, see e.g. the hydrogen molecule cation.
Susi Lehtola's user avatar
  • 19.7k
5 votes
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How do I know if the reconstruction in the picture is a 2x2 reconstruction?

Start by constructing 1×1 and 2×2 reciprocal space lattices; the latter case has the real space lattice constant twice as big, so its reciprocal lattice unit cell will be half the size, and square. ...
PhilipPirrip's user avatar
5 votes

Why are condensed matter predictions considered on par with experiment, while structural biology modeling receives more skepticism?

If this is happening, I think there's a few reasons: Quantum physics in general is the science subject where the most precise agreement between theory and experiment exists. For example, the ...
Nike Dattani - No Free Time's user avatar
5 votes

Has there been any research on the stability of buckminsterfullerene?

"Has there been any research on the stability of buckminsterfullerene?" There is, for example, this paper with title "Stability of Buckminsterfullerene, C60". It has almost 100 ...
Nike Dattani - No Free Time's user avatar
4 votes

How to build a nanocluster?

Atomsk I like to use Atomsk to build clusters. Atomsk is a free, Open Source command-line program dedicated to the creation, manipulation, and conversion of data files for atomic-scale simulations. ...
Antonio de Oliveira-Filho's user avatar
4 votes

Is it possible to simulate the intercalation of hydrogen nanobubbles?

Tupical pressure that would affect intercalation is about 3 GPa. Nanobubbles are stable when their size is about 100 nm, and in water their pressure is about 3 MPa. Smaller nanobubbles would have ...
Surprised Seagull's user avatar
3 votes
Accepted

Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes

I'd recommend ChiralTube: http://chiraltube.com The code (and simulations) were covered in a recent publication: "Chiraltube, rolling 2D materials into chiral nanotubes" The code is also ...
Geoff Hutchison's user avatar
3 votes
Accepted

Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?

There are a lot of detailed considerations when computing electronic transport, but in general the answer is "yes", provided you can calculate (or estimate) a model Hamiltonian. For example, ...
Phil Hasnip's user avatar
  • 7,897
3 votes

Are there tools to calculate the electrical conductivity of large (>1000 atom) nanostructures?

Yes. Take a look at SIESTA: the "Spanish Initiative for Electronic Simulations with Thousands of Atoms". Love that name. It is much more efficient than the plane-wave DFT codes for this type ...
jazzloaf's user avatar
3 votes

Nanowire Band Structure using Siesta DFT

This is not a complete answer with complete reasoning behind what had happened. However, I am giving this answer in case someone faces the same situation in the future. What had happened was, I did ...
3 votes

Has there been research on improving the strength of graphene-based materials?

There has indeed been quite a lot of research in this area, as is readily uncovered by searching for "improving the strength of graphene" in your search engine of choice; for example, this ...
Phil Hasnip's user avatar
  • 7,897
3 votes
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How do you model quantum-confinement effects in optically active (e.g. plasmonic) mesoscopic structures?

How do you model quantum-confinement effects in optically active (e.g. plasmonic) mesoscopic structures? There should be a Comsol module that corresponds to this work, since it's mentioned that they ...
Anubhab Haldar's user avatar
2 votes

Generating glass nanocomposite structure in VESTA

In order to visualize structures in VESTA, you need a file with the crystal or molecular structure. This files are very difficult to created by hand. The near structure I found in the ICSD database ...
Camps's user avatar
  • 23.4k
2 votes
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How to stack graphene and hBN on top of each other?

Whenever you stack two or more materials with different cell parameter, you have to create a commensurate supercell. In most cases the supercell will not exactly commensurate with all the materials ...
Amir K's user avatar
  • 628
1 vote
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Why can graphene nanoribbons be safely used as electrdes, despite having a finite band gap?

From the tutorial it is obvious that the GNR used is metallic, i.e. has no band-gap. Please see the transmission functions at the end: http://dipc.ehu.es/frederiksen/tstutorial/index.php/...
nickpapior's user avatar
  • 3,494
1 vote

Which software can I use to model a nanotube with a triangular lattice shape and extract from it the lammps input file?

You can build your nanotube with the recent versions of the CRYSTAL code (see their tutorial). Using the pycrystal Python library you then extract an ASE Atoms object and convert it into the LAMMPS ...
Evgeny Blokhin's user avatar

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