Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning

Accelerating Density Functional Calculation of Adatom Adsorption on Graphene via Machine Learning

Graphene has attracted significant interest due to its unique properties. Herein, we built an adsorption structure selection workflow based on a density functional theory (DFT) calculation and machine learning to provide a guide for the interfacial properties of graphene. There are two main parts in...

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Bibliographic Details
Main Authors: Nan Qu, Mo Chen, Mingqing Liao, Yuan Cheng, Zhonghong Lai, Fei Zhou, Jingchuan Zhu, Yong Liu, Lin Zhang
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Materials
Subjects:
graphene
adsorption
machine learning
DFT calculation
Online Access:https://www.mdpi.com/1996-1944/16/7/2633

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https://www.mdpi.com/1996-1944/16/7/2633

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