Chemical modifications of boron nitride nanotubes with heterocyclic molecules: A DFT study

Chemical modifications of boron nitride nanotubes with heterocyclic molecules: A DFT study

The density functionals M06–2X and B3LYP were exploited for investigating the impact of modifying the surface of a boron nitride nano-tube (BNNT) with the furan molecule in terms of energy, electronics, and geometry. According to the density functional theory (DFT) results, BNNT had a strong inter...

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Bibliographic Details
Main Authors: Abdelmajeed Adam Lagum, Wathiq Kh. Mohammed, Eyhab Ali, Sahar balkit hussein, Usama S. Altimari, Ashwaq Talib Kareem, Ali Alsalamy, Ameer S. Alkhayyat, Hashem Al-Shaaban
Format: Article
Language:English
Published: Elsevier 2023-12-01
Series:Chemical Physics Impact
Subjects:
Boron nitride nanotube
M06–2X
B3LYP
Functionalization and solubility
Online Access:http://www.sciencedirect.com/science/article/pii/S2667022423001822

Internet

http://www.sciencedirect.com/science/article/pii/S2667022423001822

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