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- W2965267306 abstract "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 basin-hopping method. The results indicate that adamantane clusters initially grow accordingly with an icosahedral packing scheme, followed above $N=13$ by a structural transition toward face-centered cubic structures. The special stabilities obtained at $N=13$, $19$, and $38$ are consistent with these two structural families, and agree with recent mass spectrometry measurements on cationic adamantane clusters. Coarse-graining the intermolecular potential by averaging over all posible orientations only partially confirm the all-atom results, the magic numbers at $13$ and $38$ being preserved. However, the details near the structural transition are not captured well, because despite their high symmetry the adamantane molecules are still rather anisotropic." @default.
- W2965267306 created "2019-08-13" @default.
- W2965267306 creator A5018066763 @default.
- W2965267306 creator A5057271879 @default.
- W2965267306 date "2019-08-16" @default.
- W2965267306 modified "2023-09-25" @default.
- W2965267306 title "The Structure of Adamantane Clusters: Atomistic vs. Coarse-Grained Predictions From Global Optimization" @default.
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- W2965267306 doi "https://doi.org/10.3389/fchem.2019.00573" @default.
- W2965267306 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/6707085" @default.
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