Core restructuring for magnetic Fe55 icosahedral nanoparticles

التفاصيل البيبلوغرافية
العنوان: Core restructuring for magnetic Fe55 icosahedral nanoparticles
المؤلفون: Christian Minot, Manef Abderrabba, Alexis Markovits, Abdesslem Jedidi
المصدر: Chemical Physics Letters. 541:101-104
بيانات النشر: Elsevier BV, 2012.
سنة النشر: 2012
مصطلحات موضوعية: Work (thermodynamics), Cuboctahedron, Magnetic moment, Condensed matter physics, Chemistry, Icosahedral symmetry, Shell (structure), General Physics and Astronomy, Nanoparticle, Ferromagnetism, Physics::Atomic and Molecular Clusters, Antiferromagnetism, Physical and Theoretical Chemistry, Atomic physics
الوصف: We investigate magnetic and structural properties of Fe55 clusters from DFT calculations. Previous calculations indicate the existence of icosahedral clusters with two antiferromagnetic states with magnetic moments smaller than experimentally measured. In the present work, we find a rearrangement of the atoms of the core (the 13 saturated atoms) that tend to form a structure close to a cuboctahedron, preserving the icosahedral structure for the surface shell (the 42 surface atoms). The introduction of a Hubbard correction term leads for the most stable electronic state to a ferromagnetic state and a high magnetic moment in agreement to experiment.
تدمد: 0009-2614
DOI: 10.1016/j.cplett.2012.05.066
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::e248d9f92aa947ad390544cc70be833b
https://doi.org/10.1016/j.cplett.2012.05.066
Rights: CLOSED
رقم الانضمام: edsair.doi...........e248d9f92aa947ad390544cc70be833b
قاعدة البيانات: OpenAIRE
الوصف
تدمد:00092614
DOI:10.1016/j.cplett.2012.05.066