Exploring the ring current of carbon nanotubes by first-principles calculations

Ring current is a fundamental concept to understand the nuclear magnetic resonance (NMR) properties and aromaticity for conjugated systems, such as carbon nanotubes (CNTs). Employing the recently developed gauge including projector augmented wave (GIPAW) method, we studied the ring currents of CNTs...

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Detalles Bibliográficos
Autores principales: Ren, Pengju, Zheng, Anmin, Xiao, Jianping, Pan, Xiulian, Bao, Xinhe
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Royal Society of Chemistry 2015
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5811143/
https://www.ncbi.nlm.nih.gov/pubmed/29560175
http://dx.doi.org/10.1039/c4sc01996b

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5811143/
https://www.ncbi.nlm.nih.gov/pubmed/29560175
http://dx.doi.org/10.1039/c4sc01996b

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