Electronic structure and magnetism of Mn{sub 12}O{sub 12} clusters

Journal Article · Fri Jan 01 04:00:00 EST 1999 · Physical Review, B: Condensed Matter

DOI:https://doi.org/10.1103/PhysRevB.59.R693· OSTI ID:289173

Pederson, M R ^[1]; Khanna, S N ^[2]

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1. Complex Systems Theory Branch-6692, Naval Research Laboratory, Washington, D.C. 20375-5000 (United States)
2. Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284-2000 (United States)

To address the ferrimagnetic state of the Mn{sub 12} acetate matrix [Mn{sub 12}O{sub 12}(CH{sub 3}COO){sub 16}(H{sub 2}O){sub 4}] we have performed all-electron gradient-corrected density-functional calculations on (MnO){sub n} with n=1, 2, 4, and 12. In contrast to bulk MnO which is antiferromagnetic, the small (MnO){sub n} (n=1, 2, and 4) clusters are ferromagnetic with Mn moments of 5.0{mu}{sub B} but the ground state of Mn{sub 12}O{sub 12} is ferrimagnetic with a total magnetic moment of 20.0{mu}{sub B} as observed experimentally. The inner Mn sites in Mn{sub 12}O{sub 12} are found to have localized moments of 4.1{mu}{sub B} which are antiferromagnetically coupled to two types of outer Mn with moments of 4.2{mu}{sub B}. The cluster is shown to be marked by ionic as well as covalent bonds between Mn d and O p electrons and a strong intracluster magnetic coupling. {copyright} {ital 1999} {ital The American Physical Society}

• OSTI ID: 289173
• Journal Information: Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 2 Vol. 59; ISSN PRBMDO; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ACETATES
ELECTRONIC STRUCTURE
FERRIMAGNETIC MATERIALS
FERROMAGNETIC MATERIALS
MAGNETIC MOMENTS
MAGNETISM
MANGANESE COMPOUNDS
MANGANESE OXIDES
MOLECULAR CLUSTERS