Manganese-Oxide (MnO) nanoclusters have recently attracted considerable attention because of their tunable magnetic and catalytic properties. In view of the potential applications of MnO, an atomic-level understanding of the geometrical structure and the magnetic properties of MnO nanoclusters is vital. It is well known that the bulk MnO forms an anti-ferromagnetic (AFM) cubic (rock-salt) structure. In contrast, Mn-based single molecular magnets (with ligands on Mn) show a layered ferrimagnetic structure within the mixed-valent Mn centers. On the other hand, there is no clear picture as to the geometric and magnetic structures of bare MnO nanoclusters. To our knowledge, systematic studies investigating the geometric growth pattern and the magnetic properties of bare MnO nanoclusters are limited. In this presentation, we discuss results of our DFT-based computational study of (MnO)n (n = 1-12, 14, 16, 18, and 20) nanoclusters focusing on their geometric growth pattern and the evolution of their magnetic properties with the size of the cluster. The growth pattern of these clusters shows interesting deviations from their bulk counterpart. While small clusters (n &lt; 6) prefer planar structures, (MnO)6 cluster is a hexagonal drum. For cluster sizes (n = 8 - 10), there is a competition between larger drum structure and a structure containing a fused hexagonal drum and cube(s). Surprisingly, the (MnO)12 nanocluster was found to be a symmetric hollow cage. The magnetic behavior of these nanoclusters also seems to be nonlinear as the cluster size increased. For cluster sizes (n = 2 – 5), the most preferred spin state was either a sextet (n = odd) or AFM (n = even). However, for the cluster sizes, n &gt; 6, there tends to be a competition between different magnetic spin states often including AFM and ferromagnetic spin states with total spin magnetic moments of 8 μB and 10 μB.

Structural evolution and magnetic properties of manganese oxide (MnO)n (n = 1 – 12; 14, 16, 18, and 20) nanoclusters

Macromolecular Chemistry: The Second Century

[Author Benefits](https://scimeetings.acs.org/?utm_source=pubs_content_marketing&utm_medium=website&utm_campaign=0320_MCF_NPI_Launch_Spring_Homepage&ref=pubs_content_marketing)

[How to use SciMeetings](https://storage.googleapis.com/dl.morressier.com/acs/SciMeetings-ACSSpring2020-HowToGuide_M3020-Final.pdf)

[Frequently Asked Questions](https://storage.googleapis.com/dl.morressier.com/acs/SciMtng_ACSNMSp2020_FAQ_M3120_Final.pdf)

ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.