Light absorption of silica nanoparticles

Altman, Igor; Lee, D.; Chung, Jae‐Seung; Song, Junesol; Choi, Mansoo

doi:10.1103/physrevb.63.161402

Cited by 60 publications

(44 citation statements)

References 18 publications

(15 reference statements)

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“…6 Since El-Shall and co-workers 7 observed bright blue photoluminescence in silica, different authors tried to justify the experimental observation by large concentration of oxygen defects related to the size of the lowest unoccupied molecular orbital-highest occupied molecular orbital ͑LUMO-HOMO͒ gap. 8 Silica clusters show light absorption 8 and photoluminescence 9 because their particular structures are very different from the conventional bulk material. Another interest is silica as a molecular building material, since the combination of its bulk stability and the advantage of its abundance put it in a very good position to be exploited via synthetic methods.…”

Section: Introductionmentioning

confidence: 99%

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Caputo

Oña

Ferraro

2009

The Journal of Chemical Physics

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In this paper we found the most stable structures of silicon-oxide clusters of Si 6 O m ͑m =1-11͒ by using the genetic algorithm. In this work the genetic algorithm uses a semiempirical energy function, MSINDO, to find the best cluster structures of Si 6 O m ͑m =1-11͒. The best structures found were further optimized using the density functional theory. We report the stable geometries, binding energies, lowest unoccupied molecular orbital-highest occupied molecular orbital gap, dissociation energies for the most favorable fragmentation channels and polarizabilities of Si 6 O m ͑m =1-11͒. For most of the clusters studied here we report structures not previously found using limited search approaches on common structural motifs.

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Section: Introductionmentioning

confidence: 99%

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Caputo

Oña

Ferraro

2009

The Journal of Chemical Physics

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“…In recent years silica nanoparticles has attracted considerable attention due to their potential applications in many fields including ceramics, chromatography, catalysis and chemical mechanical polishing [8], nanodevices and mesoscopic research [9]. Altman et al [9] probed the behavior of light absorption of silica nanoparticles at high temperatures in the Urbach region, and compare it with that in bulk materials.…”

Section: Introductionmentioning

confidence: 99%

“…Altman et al [9] probed the behavior of light absorption of silica nanoparticles at high temperatures in the Urbach region, and compare it with that in bulk materials. They assumed that, the SiO vapor emission does not contribute significantly to the flame radiation in visible.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study with Rovibrational and Dipole Moment Calculation of the SiO Molecule

Badreddine¹,

El-Kork²,

Korek³

2013

JMP

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Via CASSCF/MRCI and RSPT2 calculations (single and double excitation with Davidson correction) the potential energy curves of 20 electronic states in the representationof the molecule SiO have been calculated. By fitting these potential energy curves to a polynomial around the equilibrium internuclear distance r e , the harmonic frequency ω e , the rotational constant B e , and the electronic energy with respect to the ground state T e have been calculated. For the considered electronic states the permanent dipole moment μ have been plotted versus the internuclear distance r. Based on the canonical functions approach, the eigenvalues E v , the rotational constant B v and the abscissas of the turning points r min and r max have been calculated. The comparison of these values to the experimental and theoretical results available in the literature is presented. In the present work 8 higher electronic states have been studied theoretically for the first time.

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“…In recent years, SiO 2 nanoparticles have been investigated by means of experimental techniques such as NMR (nuclear magnetic resonance), SAXS (small angle X-ray scattering) [2], light absorption [3], FTIR (Fourier transform infrared) spectra and photoluminescence [4][5][6][7], etc. According to the diffraction data [8], liquid and amorphous silica have Z si-O = 4 and Z O-Si = 2, i.e.…”

Section: Introductionmentioning

confidence: 99%

Evolution of structure of SiO2nanoparticles upon cooling from the melt

Huynh

Hoang

Zung³

2008

PMC Phys B

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Evolution of structure of spherical SiO 2 nanoparticles upon cooling from the melt has been investigated via molecular-dynamics (MD) simulations under non-periodic boundary conditions (NPBC). We use the pair interatomic potentials which have weak Coulomb interaction and Morse type short-range interaction. The change in structure of SiO 2 nanoparticles upon cooling process has been studied through the partial radial distribution functions (PRDFs), coordination number and bond-angle distributions at different temperatures. The core and surface structures of nanoparticles have been studied in details. Our results show significant temperature dependence of structure of nanoparticles. Moreover, temperature dependence of concentration of structural defects in nanoparticles upon cooling from the melt toward glassy state has been found and discussed.

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Light absorption of silica nanoparticles

Cited by 60 publications

References 18 publications

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Theoretical prediction of atomic and electronic structure of neutral Si6Om (m=1–11) clusters

Theoretical Study with Rovibrational and Dipole Moment Calculation of the SiO Molecule

Evolution of structure of SiO2nanoparticles upon cooling from the melt

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