A theoretical study on monoatomic BN nanochains and nanorings

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• 作者：Rouhollah Namazi Rizi ; Maziar Noei
• 刊名：Journal of Molecular Modeling
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：22
• 期：9
• 全文大小：1,468 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023
• 卷排序：22

文摘

Boron nitride (BN) nanochains were successfully synthesized recently. In this work, we investigate the electronic, energetic, and structural properties of BN nanochains and nanorings by means of density functional theory calculations. Our calculations support the experimental findings and offer additional physical insights into these new nanostructured materials. We show that BN nanochains are biracial compounds that tend to be closed and form a ring. They have single and double bonds alternately throughout the chain. The boron atoms are not saturated and are strong Lewis acids. Increase in the length of the chain tends to result in the conversion from a semiconductor to a semimetal material. The ring structures are stabler than the corresponding chains, and unlike the chains these structures are predicted to be insulators. The binding energy of the chains and rings increases with an increase in their size. Rings with odd or even numbers of BN units show different electronic properties.KeywordsComputational studyNanostructureBoron nitrideNanochain