Journal ArticleDOI
Predictions of novel nanostructures of silicon by metal encapsulation
TLDR
In this article, the Raman and infrared spectra have been calculated and they could help in the experimental identification of the structures, which are predicted to exhibit luminescence in the visible range and could find applications in biological systems, optoelectronics, and as tagging material.About:
This article is published in Computational Materials Science.The article was published on 2004-08-01. It has received 43 citations till now. The article focuses on the topics: Silicon & Nanoclusters.read more
Citations
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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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Photoelectron Spectroscopy of Lanthanide−Silicon Cluster Anions LnSin− (3 ≤ n ≤ 13; Ln = Ho, Gd, Pr, Sm, Eu, Yb): Prospect for Magnetic Silicon-Based Clusters
TL;DR: The observed limited effect of f-electrons on the valence electronic structure and thus on bonding in LnSi(n)(-) clusters may leave these electrons available for inducing magnetism, which may hold promise as building blocks of silicon-based cluster materials with magnetic properties.
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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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Mass spectrometric stability study of binary MSn clusters (S = Si, Ge, Sn, Pb, and M = Cr, Mn, Cu, Zn)
TL;DR: In this article, a mass spectrometric stability investigation of a series of metal doped group IVA (semi-) metal clusters is presented, where the resulting abundance spectra reveal host and dopant dependent stability information for the different systems investigated.
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Growth, magic behavior, and electronic and vibrational properties of Cr-doped Si clusters
TL;DR: In this article, the most stable structures and magic clusters have been determined for silicon clusters doped with a Cr atom starting from many initial configurations, and the results of Raman activities and infrared intensities are presented for selected clusters.
References
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Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
Silicon quantum wire array fabrication by electrochemical and chemical dissolution of wafers
TL;DR: In this paper, free standing Si quantum wires can be fabricated without the use of epitaxial deposition or lithography using electrochemical and chemical dissolution steps to define networks of isolated wires out of bulk wafers.
Journal ArticleDOI
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.
Journal ArticleDOI
Structures of medium-sized silicon clusters
Kai-Ming Ho,Alexandre A. Shvartsburg,Bicai Pan,Zhong-Yi Lu,Cai-Zhuang Wang,Jacob G. Wacker,James L. Fye,Martin F. Jarrold +7 more
TL;DR: In this article, the authors report geometries calculated for medium-sized silicon clusters using an unbiased global search with a genetic algorithm, which are in excellent agreement with the values that they measure experimentally.
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.
Related Papers (5)
Metal-Encapsulated Fullerenelike and Cubic Caged Clusters of Silicon
Vijay Kumar,Yoshiyuki Kawazoe +1 more