Evaluation of DFT methods to calculate structure and partial atomic charges for zeolite N

Monireh Khosravi,Vinuthaa Murthy,Ian D.R. Mackinnon

Computational Materials Science（2020）

引用 12|浏览3

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摘要

•For the first time, structural properties of zeolite N are evaluated by several DFT models.•Mulliken partial charges of Si, Al and O framework atoms are calculated.•Partial charges are dependent on the choice of DFT calculation method.

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关键词

Zeolite N,DFT,Mulliken partial charges,Bond length

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