Reactivity of AlnC clusters with oxygen: search for new magic clusters

Ashman, C.; Khanna, Shiv N.; Pederson, Mark R.

doi:10.1016/s0009-2614(00)00569-8

Cited by 43 publications

(44 citation statements)

References 16 publications

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“…The results are summarized in Table 1. The result of the current computational scheme is in relative good agreement with the previous data [19][20][21] as well as the result at the MP2/6-311+G(d) level. This indicates that our approach provides an efficient way to study small NiAl n clusters.…”

Section: Computational Detailssupporting

confidence: 90%

Growth behavior and electronic properties of NiAln (n=1–14) clusters

Sun

Bai

Cheng

et al. 2013

Journal of Molecular Structure

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Section: Computational Detailssupporting

confidence: 90%

Growth behavior and electronic properties of NiAln (n=1–14) clusters

Sun

Bai

Cheng

et al. 2013

Journal of Molecular Structure

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“…The PRB 62 structures can be also described as a cage ͑trigonal prism͒ of six Al atoms having a centered C, whose two faces are decorated by an Al and an X atom. We have earlier shown 10 that Al 8 C also exhibits such a structure. As expected, the distance between the nearest Al and X atoms increases as one goes from H to Cs.…”

Section: Resultsmentioning

confidence: 76%

“…9 However, when the clusters are subsequently reacted with oxygen, Al 7 C Ϫ is the only cluster that survives under the harsh reaction. 9 Theoretical studies 10 following the experiments have shown that the cluster has a high binding-energy relative to its neighbors and has a veryhigh-electron affinity that is comparable to halogen atoms.…”

Section: Introductionmentioning

confidence: 99%

Al7CX(X=Li–Cs<

Ashman¹,

Pederson²,

Kortus³

2000

Phys. Rev. B

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Al 7 C clusters, recently found to have a high-electron affinity and exceptional stability, are shown to form ionic molecules when combined with alkali-metal atoms. Our studies, based on an ab initio gradient-corrected density-functional scheme, show that Al 7 CX (XϭLi-Cs) clusters have a very low-electron affinity and a high-ionization potential. When combined, the two-and four-atom composite clusters of Al 7 CLi units leave the Al 7 C clusters almost intact. Preliminary studies indicate that Al 7 CLi may be suitable to form cluster-based materials.

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“…3 Somewhat analogous to the case of atoms, the quantum confinement of electrons in small compact symmetric metallic clusters also results in electronic states grouped into shells with a different sequence 1S 2 , 1P 6 , 1D 10 , 2S 2 ,… (the electronic states in clusters are labeled by uppercase letters while the atomic states are labeled by lowercase letters). [4][5][6][7][8] Like atoms, clusters with filled electronic shells lead to stable species as manifested through magic numbers 9 observed at cluster sizes containing 2, 8, 18, 20, 34, 40,… valence electrons. This analogy, originally introduced through the electronic states in a "jellium sphere" where the confined electron gas is subjected to a uniform spherical positive background of the size of the cluster, extends beyond this oversimplified model.…”

Section: Introductionmentioning

confidence: 99%

Magnetism of electrons in atoms and superatoms

Medel

Reveles

Khanna

2012

Journal of Applied Physics

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The quantum states of electrons in small symmetric metallic clusters are grouped into shells similar to the electronic shells in free atoms, leading to the conceptual basis for defining superatoms. The filling of the electronic shells in clusters, however, do not follow Hund's rule and usually result in non-magnetic species. It is shown that by embedding a transition metal in group II atoms, one can stabilize superatoms with unpaired electronic supershells. We demonstrate this intriguing effect through electronic structure studies of MnSr n (n ¼ 6-12) clusters within first principles generalized gradient calculations. The studies identify an unusually stable magnetic MnSr 9 species with a large exchange splitting of 1.82 eV of the superatomic D-states. It is shown that the exchange split d-states in the Mn atom induce exchange splitting in S and D superatomic shells because of the hybridization between orbitals of selected parity. The magnetic MnSr 9 cluster with 25 valence electrons has filled 1S 2 , 1P 6 , 1D 10 , 2S 2 shells, making it highly stable, and an open shell of 5 unpaired D electrons breeding the magnetic moment. The stable cluster is resistant to collapse as two motifs are united to form a supermolecule. V

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Reactivity of AlnC clusters with oxygen: search for new magic clusters

Cited by 43 publications

References 16 publications

Growth behavior and electronic properties of NiAln (n=1–14) clusters

Growth behavior and electronic properties of NiAln (n=1–14) clusters

Al7CX(X=Li–Cs<

Magnetism of electrons in atoms and superatoms

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