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?
#computationalstudies #ZnO #ZnOnanoparticles #nanoparticles #Gaussiansoftware #ZnOstructure #theoreticalstudy
This is a broad question, we usually first define the physical chemical properties we are interested in. For example, you may download the XRD crystal structure from a published paper (or Cambridge database), and compare it with a QM optimized geometry. However, the quality of the QM studies depends on what you want to determine, since there are a myriad of approaches.
So computational studies says a little of the physical chemical problem you want to solve.
When comparing theoretical work with experimental work for ZnO nanoparticles, it is common to use the wurtzite crystal structure. It is a hexagonal structure with alternating layers of zinc and oxygen atoms.
Keep in mind that when working with nanoparticles, the size and shape of the nanoparticles can also influence their properties.
Thank You Sir Abdelmounaim Laassouli Pablo Mtz for your valuable answers.
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