Spectroscopy of neutral silicon clusters<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>18</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>–<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>41</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: Spectra are

Rinnen, Klaus‐Dieter; Mandich, M. L.

doi:10.1103/physrevlett.69.1823

Cited by 113 publications

(41 citation statements)

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“…have measured the photoelectron spectra of charged silicon and germanium clusters 7 . Rinnen and Mandich have measured the photo-dissociation spectra of neutral silicon clusters Si n (n=18-41) 8 . Murakami and Kanayama investigated the stability of some silicon and hydrogenated silicon clusters using a quadruple ion trap 4 .…”

Section: Introductionmentioning

confidence: 99%

Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Thingna¹,

Prasad²,

Auluck³

2011

Journal of Physics and Chemistry of Solids

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We present a systematic study of the photo-absorption spectra of various Si n H m clusters (n=1-10, m=1-14) using the time-dependent density functional theory (TDDFT). The method uses a real-time, real-space implementation of TDDFT involving full propagation of the time dependent Kohn-Sham equations. Our results for SiH 4 and Si 2 H 6 show good agreement with the earlier calculations and experimental data. We find that for small clusters (n<7) the photo-absorption spectrum is atomic-like while for the larger clusters it shows bulk-like behaviour. We study the photo-absorption spectra of silicon clusters as a function of hydrogenation. For single hydrogenation, we find that in general, the absorption optical gap decreases and as the number of silicon atoms increase the effect of a single hydrogen atom on the optical gap diminishes. For further hydrogenation the optical gap increases and for the fully hydrogenated clusters the optical gap is larger compared to corresponding pure silicon clusters. PACS number(s): 78.67. -n, 73.22.-f, 71.15 Pd PACS numbers:

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Section: Introductionmentioning

confidence: 99%

Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Thingna¹,

Prasad²,

Auluck³

2011

Journal of Physics and Chemistry of Solids

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“…[17][18][19] Recently we have reported the measurement of infrared spectra for Si 6-21 + with IR multiple photon dissociation using the evaporation of weakly bound Xe atoms as messenger for the absorption. 20 As the vibrational fingerprint is particularly sensitive to the geometrical structure, this led for Si 8 + to the assignment of an edge-capped pentagonal bipyramid structure that was previously not considered. For larger clusters the change in the structural motifs from pentagonal bipyramids to tricapped trigonal prisms has been confirmed.…”

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confidence: 99%

“…So far, structure information from vibrational spectra has been obtained for neutral clusters up to Si 7 only after their deposition and accumulation in cryogenic matrices. [4][5][6] Gas-phase studies on neutral Si clusters include measurements of ionization potentials, 7 of optical absorption spectra, 8 and of bond energies by Knudsen cell mass spectrometry. 9 The structures of charged silicon clusters are much better investigated.…”

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confidence: 99%

Vibrational spectroscopy of neutral silicon clusters via far-IR-VUV two color ionization

Fielicke

Lyon

Haertelt

et al. 2009

The Journal of Chemical Physics

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Tunable far-infrared-vacuum-ultraviolet two color ionization is used to obtain vibrational spectra of neutral silicon clusters in the gas phase. Upon excitation with tunable infrared light prior to irradiation with UV photons we observe strong enhancements in the mass spectrometric signal of specific cluster sizes. This allowed the recording of the infrared absorption spectra of Si6, Si7, and Si10. Structural assignments were made by comparison with calculated linear absorption spectra from quantum chemical theory.

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“…In the case of small clusters (n < 10), structural and electronic properties, especially the lowest energy structures, have been clearly established [2]. For clusters with larger sizes (n > 10), a lot of work was carried out, both experimentally [1,3] and theoretically [4], with results not always in agreement between authors. The procedure used in the case of small clusters is not practical for larger ones.…”

Section: Introductionmentioning

confidence: 74%

“…Silicon is one of the more important semiconductors with widespread applications which have been extensively studied. It is a semiconductor with diamond lattice structure preferring sp 3 hybridization. Due to its unique electrical properties it is the most important technological material in the electronic industry.…”

Section: Introductionmentioning

confidence: 99%

Structure and Relative Stability of Si_n(n=10-16) Clusters

Mahtout

Belkhir

2006

Acta Phys. Pol. A

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Ab initio molecular dynamics simulated annealing technique coupled with density functional theory in the local density approximation implemented in Spanish initiative for electronic simulations with thousands of atoms method is employed to search the ground state geometries of silicon clusters containing 10-16 atoms. We found a number of new isomers which are not previously reported. The atoms in all these clusters exhibit pronounced preference for residing on the surface. The binding energies increase while the highest occupied-lowest unoccupied molecular orbital gap generally decreases with the increase in clusters size.

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Spectroscopy of neutral silicon clustersSi18–Si41: Spectra are

Cited by 113 publications

References 20 publications

Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Vibrational spectroscopy of neutral silicon clusters via far-IR-VUV two color ionization

Structure and Relative Stability of Si_n(n=10-16) Clusters

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Spectroscopy of neutral silicon clustersSi18–Si41: Spectra are

Cited by 113 publications

References 20 publications

Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Photo-absorption spectra of small hydrogenated silicon clusters using the time-dependent density functional theory

Vibrational spectroscopy of neutral silicon clusters via far-IR-VUV two color ionization

Structure and Relative Stability of Sin(n=10-16) Clusters

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Structure and Relative Stability of Si_n(n=10-16) Clusters