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

ABSTRACT: Candidate structures for the global minima of adamantane clusters, (C₁₀H₁₆) _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 = 14 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

SUBMITTER: Hernandez-Rojas J 

PROVIDER: S-EPMC6707085 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature