Issue 45, 2021

A review on the use of DFT for the prediction of the properties of nanomaterials

Abstract

Nanostructured materials have gained immense attraction because of their extraordinary properties compared to the bulk materials to be used in a plethora of applications in myriad fields. In this review article, we have discussed how the Density Functional Theory (DFT) calculation can be used to explain some of the properties of nanomaterials. With some specific examples here, it has been shown that how closely the different properties of nanomaterials (such as optical, optoelectronics, catalytic and magnetic) predicted by DFT calculations match well with the experimentally determined values. Some examples were discussed in detail to inspire the experimental scientists to conduct DFT-based calculations along with the experiments to derive a better understanding of the experimentally obtained results as well as to predict the properties of the nanomaterial. We have pointed out the challenges associated with DFT, and potential future perspectives of this new exciting field.

Graphical abstract: A review on the use of DFT for the prediction of the properties of nanomaterials

Article information

Article type
Review Article
Submitted
23 6月 2021
Accepted
10 8月 2021
First published
17 8月 2021
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2021,11, 27897-27924

A review on the use of DFT for the prediction of the properties of nanomaterials

P. Makkar and N. N. Ghosh, RSC Adv., 2021, 11, 27897 DOI: 10.1039/D1RA04876G

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