Journal ArticleDOI
Magnetic transition in Mn n (n=2-8) clusters
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Theoretical electronic structure studies on electron clusters have been carried out using a linear-combination-of-atomic-orbitals-molecular-orbital approach within the density functional formalism as mentioned in this paper.Abstract:
Theoretical electronic structure studies on ${\mathrm{Mn}}_{n}$ $(n=2--8)$ clusters have been carried out using a linear-combination-of-atomic-orbitals--molecular-orbital approach within the density-functional formalism It is shown that ${\mathrm{Mn}}_{2}$ and ${\mathrm{Mn}}_{3}$ have energetically close ferromagnetic and antiferromagnetic or frustrated antiferromagnetic solutions ${\mathrm{Mn}}_{4},$ ${\mathrm{Mn}}_{5},$ ${\mathrm{Mn}}_{6},$ ${\mathrm{Mn}}_{7},$ and ${\mathrm{Mn}}_{8}$ are all ferromagnetic with moments of 20, 23, 26, 29, and 32${\ensuremath{\mu}}_{B}$ The appearance of ferromagnetic character is shown to be accompanied by bonding between minority d states The relation between geometry and multiplicity and the possibility of closely spaced multiplet states are discussedread more
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Clusters, Superatoms, and Building Blocks of New Materials†
A. W. Castleman,Shiv N. Khanna +1 more
TL;DR: The physical and chemical properties of cluster systems at the subnano and nanoscale are often found to differ from those of the bulk and display a unique dependence on size, geometry, and composition as mentioned in this paper.
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Electronic and atomic structure, and magnetism of transition-metal clusters.
Journal ArticleDOI
Homonuclear 3d transition-metal diatomics: A systematic density functional theory study
TL;DR: In this paper, the ground state homonuclear 3D transition-metal diatomics (scandium through copper) was determined using six density functional or hybrid Hartree-Fock/density functional theory (HF/DFT) methods.
Journal ArticleDOI
Density functional theory optimized basis sets for gradient corrected functionals: 3d transition metal systems.
Patrizia Calaminici,Florian Janetzko,Andreas M. Köster,Roberto Mejia-Olvera,Bernardo Zuniga-Gutierrez +4 more
TL;DR: Density functional theory optimized basis sets for gradient corrected functionals for 3d transition metal atoms are presented and results are compared with available experimental data as well as with other theoretical data from the literature.
Journal ArticleDOI
Designer magnetic superatoms
J. Ulises Reveles,Peneé A. Clayborne,Arthur C. Reber,Shiv N. Khanna,Kalpataru Pradhan,Prasenjit Sen,Mark R. Pederson +6 more
TL;DR: This work proposes a framework for magnetic superatoms by invoking systems that have both localized and delocalized electronic states, in which localized electrons stabilize magnetic moments and filled nearly-free electron shells lead to stable species.