Growth and structural properties of Mg-N (N=10-56) clusters: density functional theory study

TitleGrowth and structural properties of Mg-N (N=10-56) clusters: density functional theory study
Publication TypeJournal Article
Year of Publication2011
AuthorsHeidari, I, De, S, Ghazi, SM, Goedecker, S, Kanhere, DG
JournalJournal of Physical Chemistry A
Volume115
Issue44
Pagination12307-12314
Date PublishedNOV
ISSN1089-5639
Abstract

Using the minima hopping global geometry optimization method on density functional potential energy surface, we have studied the structural and electronic properties of magnesium clusters for a size range of Mg-N where N = 10-56. Our exhaustive search reveals that most of our global minima are nonsymmetric in the size range above N = 20. We elucidate the evolutionary trend of the entire series and present more details about the peculiar growth of the clusters. For N> 20, it is possible to divide the cluster into two regions: the core region and the surface region. It turns out that the growth follows a peculiar cyclic pattern where the core and surface grow alternatively. The surface energy, as a function of number of atoms shows a clear signature as the number of atoms in the core increases by one. We have also carried out stability analysis and the stable sizes(magic numbers) agree very well with the experimental magic numbers reported by Diederich [J. Chem. Phys. 2011, 134, 124302]. We point out the similarities and differences between our results and sodium clusters.

DOI10.1021/jp204442e
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)3.14
Divison category: 
Physical and Materials Chemistry