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关于使用密度泛函理论（DFT）预测纳米材料性质的综述。

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

作者信息

Makkar Priyanka, Ghosh Narendra Nath

机构信息

Nano-materials Lab, Department of Chemistry, Birla Institute of Technology and Science, Pilani K K Birla Goa Campus Goa 403726 India

出版信息

RSC Adv. 2021 Aug 17;11(45):27897-27924. doi: 10.1039/d1ra04876g. eCollection 2021 Aug 16.

DOI:10.1039/d1ra04876g
PMID:35480718
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9037996/
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.

摘要

与用于众多领域大量应用的块状材料相比，纳米结构材料因其非凡的性能而备受关注。在这篇综述文章中，我们讨论了如何使用密度泛函理论（DFT）计算来解释纳米材料的一些性质。通过这里的一些具体例子，已经表明DFT计算预测的纳米材料的不同性质（如光学、光电子、催化和磁性）与实验测定值的匹配程度有多高。详细讨论了一些例子，以激励实验科学家在进行实验的同时进行基于DFT的计算，以便更好地理解实验获得的结果，并预测纳米材料的性质。我们指出了与DFT相关的挑战以及这个令人兴奋的新领域的潜在未来前景。

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