Design of Three-shell Icosahedral Matryoshka Clusters A@B(12)@A(20) (A = Sn, Pb; B = Mg, Zn, Cd, Mn)

We propose a series of icosahedral matryoshka clusters of A@B(12)@A(20) (A = Sn, Pb; B = Mg, Zn, Cd), which possess large HOMO-LUMO gaps (1.29 to 1.54 eV) and low formation energies (0.06 to 0.21 eV/atom). A global minimum search using a genetic algorithm and density functional theory calculations c...

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Detalles Bibliográficos
Autores principales: Huang, Xiaoming, Zhao, Jijun, Su, Yan, Chen, Zhongfang, King, R. Bruce
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2014
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4223685/
https://www.ncbi.nlm.nih.gov/pubmed/25376938
http://dx.doi.org/10.1038/srep06915

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4223685/
https://www.ncbi.nlm.nih.gov/pubmed/25376938
http://dx.doi.org/10.1038/srep06915

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