Structures of Mn clusters
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In this article, the geometries of several Mn clusters in the size range Mn13-Mn{on23} were studied via the generalized gradient approximation to density functional theory.Abstract:
The geometries of several Mn clusters in the size range Mn13-Mn{on23} are studied via the generalized gradient approximation to density functional theory. For the 13-and 19-atom clusters, the icosahedral structures are found to be most stable, while for the 15-atom cluster, the bcc structure is more favoured. The clusters show ferrimagnetic spin configurations.read more
Citations
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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.
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Interaction of Metallic Nanoparticles with a Biologically Active Molecule, Dopamine
TL;DR: The calculated results may suggest that the presence of these metallic nanoparticles could induce different levels of dopamine depletion in solution, as they are found to be higher for Mn than either Ag or Al and can be explained in terms of the degree of the hybridization of the (metal) atomic orbitals with the molecular orbitals in the complex.
Ab initio study of structural stability of small 3d late transition metal clusters: Interplay of magnetization and hybridization
TL;DR: In this article, the structural stability of small clusters of 3D late transition metals was analyzed using first-principles density-functional-theory-based calculations, and it was shown that the Co clusters show an unusual stability in hexagonal symmetry compared to the small cluster of other members, which are found to stabilize in icosahedral symmetry-based structure.
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Ab initiostudy of structural stability of small 3dlate transition metal clusters: Interplay of magnetization and hybridization
TL;DR: In this article, the structural stability of small clusters of 3$d$ late transition metals was analyzed using first-principles density-functional-theory-based calculations.
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Structural, electronic and magnetic properties of transition metal binary alloy clusters with isoelectronic components: case study with MnmTcn, TimZrn and MnmRen.
TL;DR: Focusing on the magnetic properties of the studied clusters, it is found that the single Tc atom substituted alloy cluster exhibits markedly improved magnetic properties compared to that of pure Mn clusters.
References
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Journal ArticleDOI
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: A detailed description and comparison of algorithms for performing ab-initio quantum-mechanical calculations using pseudopotentials and a plane-wave basis set is presented in this article. But this is not a comparison of our algorithm with the one presented in this paper.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
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Experimental Observation of Superparamagnetism in Manganese Clusters
TL;DR: The results indicate that Mn (n) clusters in this size range are superparamagnetic species whose intrinsic moments can be determined within the framework of the Langevin model of paramagnetism.
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Magnetic transition in Mn n (n=2-8) clusters
TL;DR: 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.
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Equilibrium geometries, electronic structure and magnetic properties of small manganese clusters
S K Nayak,B. K. Rao,P Jena +2 more
TL;DR: In this article, the equilibrium geometries, electronic structure and magnetic properties of small Mn clusters consisting of up to five atoms have been calculated self-consistently using first principles molecular orbital theory.