Ultrafine metallic Fe nanoparticles: synthesis, structure and magnetism

• Olivier Margeat,
• Marc Respaud,
• Catherine Amiens,
• Pierre Lecante and
• Bruno Chaudret

Beilstein J. Nanotechnol. 2010, 1, 108–118, doi:10.3762/bjnano.1.13

• ferromagnetic metals [1][2][3][4]. More surprisingly, the study of small Rh NPs revealed a paramagnetic to ferromagnetic phase transition induced by size reduction for clusters containing less than 40 atoms [5]. Band structure calculations have investigated the role of size reduction and demonstrated that it

• [16]. For all these systems, the structure of the clusters and the influence of the substrate, which could both modify the electronic band structure, remain uncertain. This could explain the disparities observed in the experimental results. The theoretical investigations carried out so far were

• to the atomic polytetrahedral arrangement, in particular the presence of many non-equivalent Fe sites compared to the conventional α-Fe phase. Band structure calculations on cubic Fe phases show a shell dependent magnetic moment with quite large differences between the core and the surface [7][8][9

On the reticular construction concept of covalent organic frameworks

• Binit Lukose,
• Agnieszka Kuc,
• Johannes Frenzel and
• Thomas Heine

Beilstein J. Nanotechnol. 2010, 1, 60–70, doi:10.3762/bjnano.1.8

• second code, which can perform calculations using k-points, was used to calculate the electronic properties (band structure and density of states). Band gaps have been calculated as an additional stability indicator. While these quantities are typically strongly underestimated in standard LDA- and GGA