Structure, bonding, and magnetism of cobalt clusters from first-principles calculations
Soumendu Datta,Mukul Kabir,Shreemoyee Ganguly,Biplab Sanyal,Tanusri Saha-Dasgupta,Abhijit Mookerjee +5 more
TLDR
The structural, electronic, and magnetic properties of cobalt clusters have been investigated using density functional theory within the pseudopotential plane wave method as discussed by the authors, where the average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.Abstract:
The structural, electronic, and magnetic properties of ${\mathrm{Co}}_{n}$ clusters $(n=2--20)$ have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in the intermediate size range, $n=15--20$. The cobalt atoms are ferromagnetically ordered and the calculated magnetic moments are found to be higher than that of corresponding hcp bulk value, which are in good agreement with the recent Stern-Gerlach experiments. The average coordination number is found to dominate over the average bond length to determine the effective hybridization and consequently the cluster magnetic moment.read more
Citations
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Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters.
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Evolution of the structural, energetic, and electronic properties of the 3d, 4d, and 5d transition-metal clusters (30 TMn systems for n = 2-15): a density functional theory investigation
TL;DR: An extensive and comparative study addresses size effects along with the evolution of d-orbital occupation for the TMn gas-phase cluster properties, found to be the main stabilization mechanism, helping in the understanding of the structural patterns.
Journal ArticleDOI
Magnetic properties of atomic clusters and endohedral metallofullerenes
TL;DR: A comprehensive review on the experimental and theoretical progresses on the magnetic properties of ligand-free gas-phase clusters up to a few hundred atoms can be found in this article, including elemental metal clusters, alloy clusters, metal-doped semiconductor clusters, magnetic superatom clusters, and endohedral metallofullerenes.
Journal ArticleDOI
Spin and orbital magnetic moments of size-selected iron, cobalt, and nickel clusters
Andreas Langenberg,K. Hirsch,A. Ławicki,V. Zamudio-Bayer,M. Niemeyer,P. Chmiela,Bruno Langbehn,Akira Terasaki,Bernd von Issendorff,J. T. Lau +9 more
TL;DR: In this paper, the spin and orbital magnetic moments of cationic iron, cobalt, and nickel clusters have been determined from x-ray magnetic circular dichroism spectroscopy.
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Effective coordination number model for the size dependency of physical properties of nanocrystals
TL;DR: Based on the effective coordination number (ECN) viewpoint, a model for the size dependency of cohesive energy of nanocrystals has been developed in this article, where both un-relaxed and relaxed surfaces have been considered.
References
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Book
Introduction to solid state physics
TL;DR: In this paper, the Hartree-Fock Approximation of many-body techniques and the Electron Gas Polarons and Electron-phonon Interaction are discussed.
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