Monatomic reactions with single vacancy monolayer h-BN: DFT studies

• Main Authors: Nicholas Mondinos, Mohammednoor Altarawneh, Amun Amri, Willey Yun Hsien Liew, Gerrard Eddy Jai Poinern, Zhong-Tao Jiang
• Format: Article
• Language: English; English
• Published: Royal Society of Chemistry 2023
• Subjects: QA75-76.95 Calculating machines; TA401-492 Materials of engineering and construction. Mechanics of materials
• Online Access: https://eprints.ums.edu.my/id/eprint/38622/1/ABSTRACT.pdf; https://eprints.ums.edu.my/id/eprint/38622/2/FULL%20TEXT.pdf; https://eprints.ums.edu.my/id/eprint/38622/; https://doi.org/10.1039/d3ra05108k
• Institution: Universiti Malaysia Sabah

Hexagonal boron nitride (h-BN) has been widely utilized in various strategic applications. Fine-tuning properties of BN towards the desired application often involves ad-atom adsorption of modifying its geometries through creating surface defects. This work utilizes accurate DFT computations to inve...