Density-functional investigation of metal-silicon cage clusters<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:msub><mml:mi mathvariant="normal">Si</mml:mi><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>(<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>M</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant="normal">Sc</mml:mi></mml:mrow></mml:math>, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn;<mml:math xmlns:mml="http:

Guo, Linna; Guo-jie, Zhao; Gu, Yongwei; Liu, Xia; Zhang, Zhi

doi:10.1103/physrevb.77.195417

Cited by 111 publications

(50 citation statements)

References 63 publications

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“…3,57,58 In the case of Ti@Si12, our spinpolarized calculations have predicted the system is a spin triplet. As pointed out by Sen and Mitas 59 and also by Guo et al 60 , the spin triplet ground state of the cluster has a total energy lower than its singlet state. However, He et al 29 have found a distorted spin singlet structure of Ti@Si12 with a total energy lower than the triplet state.…”

Section: Introductionmentioning

confidence: 81%

Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages

et al. 2014

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Semiconductors assembled upon nano-templates consisting of metalencapsulating Si cage clusters (M@Sin) have been proposed as prospective materials for nano-devices. To make an accurate and systematic prediction of the optical properties of such M@Sin clusters, which represent a new type of metal-silicon hybrid material for components in nanoelectronics, we have performed first-principles calculations of the electronic properties and quasiparticle band gaps for a variety of M@Si12 (M = Ti, Cr, Zr, Mo, Ru, Pd, Hf, and Os) and M@Si16 (M = Ti, Zr, and Hf) clusters. At first stage, the electronic structure calculations have been performed within plane-wave density functional theory in order to predict equilibrium geometries, polarizabilities, and optical absorption spectra of these endohedral cage-like clusters. The quasiparticle calculations were performed within the GW approximation, which predict that all these systems are semiconductors exhibiting large band gaps. The present results have demonstrated that the independentparticle absorption spectra of M@Sin, calculated within the local density or generalized gradient approximations to density-functional theory, are dramatically influenced by manybody effects. On average, the quasiparticle band gaps were significantly increased, in comparison with the independent-particle gaps, giving values in the 2.45-5.64 eV range. Consequently, the inclusion of many-body effects in the electron-electron interaction, and going beyond the mean-field approximation of independent particles, might be essential to realistically describe the optical spectra of isolated M@Sin clusters, as well as their clusterassembled materials.

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Section: Introductionmentioning

confidence: 81%

Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages

et al. 2014

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“…[15] Surprisingly, it may sometimes lead to the formation of cagelike hollow structures. [16,17] With respect to such cage structures, an endohedral doping process i.e. introducing dopants within the hollow cage, is considered to be another promising means of tailoring its intrinsic magnetic character.…”

Section: Introductionmentioning

confidence: 99%

Enhanced magnetism of Cun clusters capped with N and endohedrally doped with Cr

Datta

Banerjee

Mookerjee

2015

The Journal of Chemical Physics

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The focus of our work is on the production of highly magnetic materials out of Cu clusters. We have studied the relative effects of N-capping as well as N mono-doping on the structural stability and electronic properties of the small Cu clusters using first principles density functional theory based electronic structure calculations.We find that the N-capped clusters are more promising in producing giant magnetic moments, such as 14 µB for the Cu6N6 cluster and 29 µB for the icosahedral Cu13N12 clusters. This is accompanied by a substantial enhancement in their stability. We suggest that these giant magnetic moments of the capped Cun clusters have relevance to the observed room temperature ferromagnetism of Cu doped GaN. For cage-like hollow Cu-clusters, an endohedral Cr-doping together with the N-capping appears as the most promising means to produce stable giant magnetic moments in the copper clusters.

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“…dopants from almost every group of the periodic table [17,[59][60][61][62][63][64][65]. While it seems that alkaline-doped clusters are always more stable when the dopant is situated on the surface of the cluster [66], transition-metal-doped silicon clusters form cagelike geometries from a certain size onward [65].…”

Section: Chemical Probe Methods For Endo-and Exohedrally Doped Siliconmentioning

confidence: 99%

“…While it seems that alkaline-doped clusters are always more stable when the dopant is situated on the surface of the cluster [66], transition-metal-doped silicon clusters form cagelike geometries from a certain size onward [65]. It was found that incorporating a single transition-metal atom may dramatically influence the structure and stability of the clusters.…”

Section: Chemical Probe Methods For Endo-and Exohedrally Doped Siliconmentioning

confidence: 99%

New Tools for Structure Elucidation in the Gas Phase: IR Spectroscopy of Bare and Doped Silicon Nanoparticles

Gruene

Meijer

Lievens

et al. 2010

Ideas in Chemistry and Molecular Sciences

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Density-functional investigation of metal-silicon cage clustersMSin(M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn;
Linna Guo
¹
,
Zhao Guo-jie
²
,
Yongwei Gu
³

et al.

Cited by 111 publications

References 63 publications

Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages

Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages

Enhanced magnetism of Cun clusters capped with N and endohedrally doped with Cr

New Tools for Structure Elucidation in the Gas Phase: IR Spectroscopy of Bare and Doped Silicon Nanoparticles

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Density-functional investigation of metal-silicon cage clustersMSin(M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn;Linna Guo1, Zhao Guo-jie2, Yongwei Gu3 et al.

Cited by 111 publications

References 63 publications

Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages

Optical Properties and Quasiparticle Band Gaps of Transition-Metal Atoms Encapsulated by Silicon Cages

Enhanced magnetism of Cun clusters capped with N and endohedrally doped with Cr

New Tools for Structure Elucidation in the Gas Phase: IR Spectroscopy of Bare and Doped Silicon Nanoparticles

Contact Info

Product

Resources

About

Density-functional investigation of metal-silicon cage clustersMSin(M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn;
Linna Guo
¹
,
Zhao Guo-jie
²
,
Yongwei Gu
³

et al.