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Growth behavior of metal-doped silicon clusters Si n M ( M = Ti , Zr , Hf ; n = 8 – 16 )
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This article is published in Physical Review B.The article was published on 2005-02-25. It has received 96 citations till now. The article focuses on the topics: Electron affinity & Transition metal.read more
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Electronic and Geometric Stabilities of Clusters with Transition Metal Encapsulated by Silicon
TL;DR: This work explored the use of an electronic closing of a silicon caged cluster and variations in its cavity size to facilitate metal-atom encapsulation by means of a systematic doping with transition metal atoms of groups 3, 4, and 5.
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Endohedrally Doped Cage Clusters
TL;DR: This comprehensive review presents results of many such developments in this fast-growing field including endohedrally doped Al, Ga, and In clusters, and performs ab initio calculations to present updated results of the most stable atomic structures and fundamental electronic properties of the endohedral doped cage clusters.
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Anion photoelectron spectroscopy of transition metal- and lanthanide metal-silicon clusters: MSin− (n=6–20)
TL;DR: The electronic characteristics of silicon clusters containing a transition or lanthanide metal atom from group 3, 4, or 5, MSi(n), are discussed, together with the results of experiments that probe their geometric stability via their reactivity to H(2)O adsorption, and with theoretical calculations.
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Density-functional investigation of metal-silicon cage clusters M Si n ( M = Sc , Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; n = 8 – 16 )
TL;DR: The geometries, stabilities, electronic, and magnetic properties of the transition metal encapsulated by density functional theory with generalized gradient approximation have been systematically investigated by using density functional theories as mentioned in this paper, and it is shown that every transition metal atom (TMA) will fall into the center of Si outer frame and form a metal-encapsulated Si cage at a certain size.
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Density Functional Investigation of Structure and Stability of Gen and GenNi (n = 1−20) Clusters: Validity of the Electron Counting Rule
TL;DR: It is found that in clusters containing more than 8 Ge atoms the Ni atom is absorbed endohedrally in the Ge cage, and there is a sharp drop in IP as the valence electron count increases from 20 to 21, in agreement with predictions of shell models.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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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.
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Norm-conserving and ultrasoft pseudopotentials for first-row and transition elements
Georg Kresse,Juergen Hafner +1 more
TL;DR: In this paper, the authors proposed a pseudowave function inside the cut-off radius with the concept of ultrasoft pseudopotentials introduced by Vanderbilt optimal compromise between transferability and plane-wave convergence.
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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.
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Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon
Vijay Kumar,Yoshiyuki Kawazoe +1 more
TL;DR: Metal-encapsulated caged clusters of silicon from ab initio pseudopotential plane wave calculations using generalized gradient approximation for the exchange-correlation energy are reported, making them attractive for cluster-assembled materials.
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Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon
Vijay Kumar,Yoshiyuki Kawazoe +1 more