Cargando…
An extended cluster expansion for ground states of heterofullerenes
It is challenging to determine the ground states of heterofullerenes due to the numerous isomers. Taking the C(60-n)B(n) heterofullerenes (1 ≤ n ≤ 4) as an example, our first-principles calculations with the isomer enumeration present the most stable structure of C(57)B(3), which is energetically fa...
| Autores principales: | , , , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2017
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5701149/ https://www.ncbi.nlm.nih.gov/pubmed/29176732 http://dx.doi.org/10.1038/s41598-017-16469-0 |