Journal ArticleDOI
Metal-doped magic clusters of Si, Ge, and Sn: The finding of a magnetic superatom
Vijay Kumar,Yoshiyuki Kawazoe +1 more
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In this paper, the authors used pseudopotential plane wave (PWP) method on divalent-metal (M)-atom-doped XNM (X=Si, Ge, and Sn, N=8-12 and 14) clusters.Abstract:
Studies on divalent-metal (M)-atom-doped XNM (X=Si, Ge, and Sn, N=8–12 and 14) clusters, using ab initio pseudopotential plane wave method, show that the well known nine- and ten-atom capped prism units as well as 12- and 14-atom clusters of these elements can transform to magic clusters with higher symmetries and larger highest occupied–lowest unoccupied molecular orbital gaps. Most strikingly doping of X12 with Mn leads to an icosahedral superatom, Mn@X12, X=Ge and Sn with a high magnetic moment of 5 μB, enriching the family of M-doped clusters of semiconductors for possible nanodevice applications.read more
Citations
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Zintl ions, cage compounds, and intermetalloid clusters of Group 14 and Group 15 elements.
TL;DR: This Review presents the enormous progress that has been made in Zintl ion chemistry with an emphasis on syntheses, properties, structures, and theoretical treatments.
Journal ArticleDOI
Super Atomic Clusters: Design Rules and Potential for Building Blocks of Materials
Puru Jena,Qiang Sun +1 more
TL;DR: This Review describes how different electron-counting rules can lead to the design of stable clusters, mimicking the chemistry of atoms, and highlights the potential of these "superatoms" as building blocks of cluster-assembled materials.
Journal ArticleDOI
Synthetic strategies, diverse structures and tuneable properties of polyoxo-titanium clusters
TL;DR: There is a growing number of PTCs with diverse structures known to us, also enabling us to study their bandgap engineering and light absorption behaviours at the molecular level.
Journal ArticleDOI
The Pb122- and Pb102- Zintl Ions and the M@Pb122- and M@Pb102- Cluster Series Where M = Ni, Pd, Pt
TL;DR: The M@Pb12(2-) ions show unusually deshielded 207Pb NMR chemical shifts that presumably arise from sigma-aromatic effects associated with their high symmetries.
Journal ArticleDOI
Extremely stable metal-encapsulated AlPb10+ and AlPb12+ clusters: Mass-spectrometric discovery and density functional theory study
Sven Neukermans,Ewald Janssens,Zhongfang Chen,Roger Silverans,P. v. R. Schleyer,Peter Lievens +5 more
TL;DR: The experimental discovery of extremely stable metal-encapsulated superatom clusters of a group IVA element: AlPb+10 and AlP b+12 are reported, attributed to the reinforcing influence of the most favorable closed-packed structure and optimally filled electron shells.
References
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Journal ArticleDOI
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism.
TL;DR: Novel features are that the pseudopotential itself becomes charge-state dependent, the usual norm-conservation constraint does not apply, and a generalized eigenproblem is introduced.
Journal ArticleDOI
Electronic structure of solids
Marvin L. Cohen,Marvin L. Cohen +1 more
TL;DR: A review of progress in calculating properties related to the electronic structure of solids is presented in this article with emphasis on the pseudopotential method, where the pseudoprocessor is used to calculate properties of the solids.
Journal ArticleDOI
Formation of Metal-Encapsulating Si Cage Clusters
TL;DR: Mass analyses reveal that many types of transition metal ions M(+) react with silane to form dehydrogenated MSi( +)(n) cluster ions as an end product, indicating that the metal atom is endohedral and stabilizes the Si polyhedral cage.
Journal ArticleDOI
Magic behavior of Si 15 M and Si 16 M (M=Cr, Mo, and W) clusters
Vijay Kumar,Yoshiyuki Kawazoe +1 more
TL;DR: In this paper, an M-encapsulated silicon cage was derived from a cubic structure to be the optimally close packed for these elements, and the binding energy, the highest occupied--lowest unoccupied molecular orbital gap and the embedding energy of M are large.
Journal ArticleDOI
Structures of Germanium Clusters: Where the Growth Patterns of Silicon and Germanium Clusters Diverge
TL;DR: In this article, a systematic ground state geometry search for neutrals and cations in the $n\ensuremath{n}16$ size range using density functional theory was performed.
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