Can we do the computational studies of ZnO Nanoparticles using Gaussian Software? If yes, Which structure of ZnO can we use to compare Theoretical work with experimental work?
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Yes, it's definitely possible to conduct computational studies of ZnO nanoparticles using Gaussian software. Gaussian is a software package used for calculating molecular electronic structure and properties using various methods of quantum chemistry.
One of the most commonly used structures for ZnO is the wurtzite structure, which is the most stable form under normal conditions. In this structure, each zinc atom is surrounded by four oxygen atoms, and each oxygen atom is surrounded by four zinc atoms in tetrahedral coordination. The pattern repeats in a hexagonal lattice.
While you can start with a bulk model of the wurtzite structure, you would need to model a cluster of atoms representing the nanoparticle. The cluster size will depend on the size of the nanoparticles you are interested in and the computational resources available to you, as larger systems require more computational power and longer calculation times.
However, it's important to remember that the results from such calculations should be interpreted carefully. The properties of nanoparticles can be strongly influenced by their size and shape and by surface effects that are not present in the bulk material. This is particularly true for very small nanoparticles. In addition, the results from computational methods like those used in Gaussian are approximations that depend on the specific methods and basis sets used in the calculations.
As for comparing with experimental work, this would depend on the specific properties you are interested in. For example, you might compare calculated and measured optical properties, electronic band structures, or vibrational frequencies. However, consider that comparing theoretical and experimental results can be challenging due to the complexities and potential inaccuracies in both types of studies.
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