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The Structure of Adamantane Clusters: Atomistic vs. Coarse-Grained Predictions From Global Optimization

Candidate structures for the global minima of adamantane clusters, (C(10)H(16))(N), are presented. Based on a rigid model for individual molecules with atom-atom pairwise interactions that include Lennard-Jones and Coulomb contributions, low-energy structures were obtained up to N = 42 using the bas...

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Detalles Bibliográficos
Autores principales: Hernández-Rojas, Javier, Calvo, Florent
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6707085/
https://www.ncbi.nlm.nih.gov/pubmed/31475136
http://dx.doi.org/10.3389/fchem.2019.00573