Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure

Chauhan, Vikas; Singh, Akansha; Majumder, Chiranjib; Sen, Prasenjit

doi:10.1088/0953-8984/26/1/015006

Cited by 8 publications

(10 citation statements)

References 46 publications

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“…Therefore, we conclude this discussion on Al clusters by noting that although the question of the validity or otherwise of Hund's rule in this system is interesting, there is no conclusive evidence either way for clusters up to 8 or 9 atoms. For intermediate sizes, Al 13 , Al 14 etc., shell model provides a good description of the electronic structure as shown by Bergeron et al [14,15], and Chauhan et al [49]. However, both theory and experiments suggest that Hund's rule is not valid, as low-spin ground states are obtained.…”

Section: Validity Of Hund's Rule In Clustersmentioning

confidence: 98%

“…If Hund's rule is valid, the ground state will be a quintet in this case. Although early works claimed that Al behaves as a monovalent atom in small clusters [12,40], most recent works by Melko and Castleman [48], and Chauhan et al [49] have shown that sp hybridization is present even at small sizes. Therefore, we conclude this discussion on Al clusters by noting that although the question of the validity or otherwise of Hund's rule in this system is interesting, there is no conclusive evidence either way for clusters up to 8 or 9 atoms.…”

Section: Validity Of Hund's Rule In Clustersmentioning

confidence: 99%

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Magnetism in Simple Metal and 4d Transition Metal Clusters

Sen

2016

J Clust Sci

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In this review article I discuss two aspects of magnetism in small metal clusters. The first question discussed is whether simple metal clusters, that obey electronic shell models and mimic properties of elemental atoms, also obey Hund's rule of maximum spin multiplicity. The second question is whether small clusters of 4d transition metal atoms, that are non-magnetic in the bulk, have magnetic ground states. The question arises because calculations showed that small V clusters are magnetic although the bulk metal is not. We discuss known results on Rh clusters in detail to show that small clusters are generally magnetic, but it is difficult to unequivocally identify the ground state due to the presence of many isomers and spin states that are very close in energy.

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Section: Validity Of Hund's Rule In Clustersmentioning

confidence: 98%

Section: Validity Of Hund's Rule In Clustersmentioning

confidence: 99%

Magnetism in Simple Metal and 4d Transition Metal Clusters

Sen

2016

J Clust Sci

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“…The first step toward building multiple charge donors is, then, to start with units that have multiple electrons in the highest occupied electronic state or in states close to HOMO. The quantum states in small compact metallic clusters are grouped into shells much in the same way as in atoms. , Within a simplified model of a confined electron gas, the quantum states order as 1S 2 , 1P 6 , 1D 10 , 2S 2 , 1F 14 , 2P 6 , ... and numerous studies have confirmed the presence of such a shell structure. − The similarity with electronic states in atoms have promoted the designation of stable clusters with a well-defined valence as superatoms. As metallic clusters/superatoms typically have high numbers of degeneracies in the outermost electronic shell, they are ideal candidates for multielectron donors.…”

Section: Introductionmentioning

confidence: 99%

Transforming Redox Properties of Clusters Using Phosphine Ligands

2019

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Organic ligands that protect the surfaces of clusters and nanoparticles against reactions and control the rate of growth are generally considered to be inert passive coatings. Here, we demonstrate in a computational study that ligands can also strongly affect redox properties of clusters. Attaching phosphine ligands to simple metal, noble metal, semiconducting, metal-oxide, and metal-chalcogen clusters is shown to severely reduce ionization energies in all classes of clusters. Several of the simple and noble metal-ligated clusters are transformed into super donors with ionization energies nearly half that of cesium atoms and extremely low second and third ionization energies. The reduction in ionization energy can be split into initial and final state effects. The initial state effect derives in part from the surface dipole but primarily through the formation of bonding/antibonding orbitals that shifts the highest occupied molecular orbital. The final state effect derives from the enhanced binding of the donor ligand to the charged cluster. In comparing simple and noble-metal clusters with transition-metal clusters, the strength of the different mechanisms changes in that the initial state effect is smaller in transition-metal clusters, and the final state effect plays a larger role. Ligation is shown to be an outstanding strategy for the formation of multiple electron donors.

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“…due to their peculiar physical and chemical properties. [1][2][3][4][5][6] Studies on the properties of clusters (for example, the ground-state geometric and electronic structure) have become a very important filed.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamical simulations of melting behaviors of metal clusters

2015

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The melting behaviors of metal clusters are studied in a wide range by molecular dynamics simulations. The calculated results show that there are fluctuations in the heat capacity curves of some metal clusters due to the strong structural competition; For the 13-, 55-and 147-atom clusters, variations of the melting points with atomic number are almost the same; It is found that for different metal clusters the dynamical stabilities of the octahedral structures can be inferred in

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Structural, electronic and magnetic properties of binary transition metal aluminum clusters: absence of electronic shell structure

Cited by 8 publications

References 46 publications

Magnetism in Simple Metal and 4d Transition Metal Clusters

Magnetism in Simple Metal and 4d Transition Metal Clusters

Transforming Redox Properties of Clusters Using Phosphine Ligands

Molecular dynamical simulations of melting behaviors of metal clusters

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