9

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, which was originally predicted by Bistritzer and MacDonald. By stacking two graphene layers with a relative twist, new structures with very long periodicity can ...


9

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.


8

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 simulations. Currently it can create following objects: Spherical cluster Polyhedral cluster Cylindrical cluster Spherical wire (1D periodic) Polyhedral wire (1D ...


8

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 levels of theory (i.e., basis sets and exchange-correlation functionals). Consequently, there have been several published methods claimed to compute bond orders ...


5

"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 citations. "Has it been proven that buckminsterfullerene is stable?" Stable buckyballs have been made experimentally, and they were also predicted ...


5

Yes, see e.g. the hydrogen molecule cation.


4

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 - https://www.youtube.com/watch?v=KxO5uLsvkRE.\ Moreover at the point where the instructor changes the central atom and uses that to create the bonds what you ...


4

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. It supports the file formats used by many programs. Atomsk proposes options for applying elementary transformations: duplicate, rotate, deform, insert ...


3

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 2017 review https://www.sciencedirect.com/science/article/pii/S0079642517300968. Graphene is often highlighted as having high mechanical strength, but this ...


2

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 was for $\ce{Pd_{0.74}Au_{0.08}Si_{0.18}}$. The CIF file is bellow: #(C) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights ...


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