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Lan, You‐Zhao; Feng, Yun‐Long

doi:10.1103/physreva.79.033201

Cited by 22 publications

(22 citation statements)

References 63 publications

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“…It is worthwhile to note that one-photon resonance can influence one of the components ͑␣ xx , ␣ yy , and ␣ zz ͒ of dipole polarizability and ultimately anisotropic ⌬␣. 38,72 D. First-order hyperpolarizabilities ␤"−2 ; , … Figures 6͑a͒ and 6͑b͒ show the dynamic first-order hyperpolarizabilities ␤ tot of the SiC n and Si n C ͑n =2-6͒ clus-ters with = 0.0-2.0 eV, respectively. In this range, the ␤ tot values begin to disperse at = 1.0 eV because of one-or two-photon resonance enhancement.…”

Section: Dipole Polarizabilities ␣"− ; …mentioning

confidence: 99%

Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC (n=2–6) clusters using density functional response approach

Lan

Feng

2009

The Journal of Chemical Physics

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We theoretically investigate the absorption spectra, dipole polarizabilities, and first-order hyperpolarizabilities of SiC(n) and Si(n)C (n=2-6) clusters using the density functional response approach. Similar to other semiconductor clusters such as Si and gallium arsenide (GaAs) clusters, the absorption spectra of the SiC(n) and Si(n)C clusters show long absorption tails in the low-transition-energy region and strong absorption peaks in the high-transition-energy region (>4.0 eV). For the same n, the absorption spectrum of the Si(n)C cluster is blueshifted with respect to that of the SiC(n) cluster, which may be related to the larger highest occupied molecular orbital-lowest unoccupied molecular orbital gap in the former. The isotropic (alpha) dipole polarizabilities of the SiC(n) and Si(n)C clusters are larger than the bulk polarizability of 3C-SiC and lie between the dipole polarizabilities of Si and C. The SiC(n) clusters have lower dipole polarizabilities and larger first-order hyperpolarizabilities than the Si(n)C clusters. The size dependence of the first-order hyperpolarizabilities of the SiC(n) clusters, which have approximate Si-terminated linear chain geometry, is similar to that observed in pi-conjugated organic molecules.

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Section: Dipole Polarizabilities ␣"− ; …mentioning

confidence: 99%

Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC (n=2–6) clusters using density functional response approach

Lan

Feng

2009

The Journal of Chemical Physics

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“…Whereas an enormous amount of theoretical work on small doped silicon clusters is available (e.g., ref. 12,[18][19][20][21][22][23][24][25][26][27][28][29][30][31][32][33][34], only a few experiments have been reported in the gas phase. 8,14,[35][36][37][38] By sequential doping of silicon clusters with carbon atoms, i.e., for Si m C n with m + n = 6, we recently observed a systematic transition from one-dimensional geometries for pure C 6 to three-dimensional structures for pure Si 6 .…”

Section: Introductionmentioning

confidence: 99%

Vibrational spectra and structures of neutral Si₆X clusters (X = Be, B, C, N, O)

Trường

Savoca

Harding

et al. 2014

Phys. Chem. Chem. Phys.

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aNeutral silicon clusters doped with first row elements (Si 6 X) have been generated (X = B, C, N, O) and characterized by infrared-ultraviolet (IR-UV) two-photon resonance-enhanced ionization spectroscopy (X = C, O) and quantum chemical calculations (X = Be, B, C, N, O, Si). In the near threshold UV photoionization, the ion signal of specific cluster sizes can be significantly enhanced by resonant excitation with tunable IR light prior to UV irradiation, allowing for the measurement of the IR spectra of Si 7 , Si 6 C, and Si 6 O clusters.Structural assignments are achieved with the help of a global optimization procedure using density functional theory (DFT). The most stable calculated structures show the best agreement between predicted and measured spectra. The dopant atoms in the Si 6 X clusters have a negative net charge and the Si atoms act as electron donors within the clusters. Moreover, the overall structures of the Si 6 X clusters depend strongly on the nature of the dopant atom, i.e., its size and valency. While in some of the Si 6 X clusters one Si atom in Si 7 is simply substituted by the dopant atom (X = Be, B, C), other cases exhibit a completely different geometry (X = N, O). As a general trend, doping of the Si 7 cluster with first-row dopants is predicted to shift the optically allowed electronic transitions into the visible or even near-IR spectral range due to symmetry reduction or the radical character of the doped cluster.

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“…Metal-doped silicon clusters have attracted great attention because of their novel structural features and potential technical applications. Many experimental [1][2][3][4][5][6][7] and theoretical [8][9][10][11][12][13][14][15][16][17][18][19] studies have been devoted to investigate the geometric and electronic properties of metal-doped silicon clusters. Regarding the formation of silicon cage structures, metal-doped Si 12 , Si 16 , and Si 20 clusters are especially interesting.…”

Section: Introductionmentioning

confidence: 99%

Smallest fullerene-like silicon cage stabilized by a V2 unit

Kong

Deng

et al. 2014

The Journal of Chemical Physics

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Comparative study on the geometric and energetic properties, absorption spectra, and polarizabilities of charged and neutralCu@Sinclusters(n

Cited by 22 publications

References 63 publications

Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC (n=2–6) clusters using density functional response approach

Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC (n=2–6) clusters using density functional response approach

Vibrational spectra and structures of neutral Si₆X clusters (X = Be, B, C, N, O)

Smallest fullerene-like silicon cage stabilized by a V2 unit

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Comparative study on the geometric and energetic properties, absorption spectra, and polarizabilities of charged and neutralCu@Sinclusters(n

Cited by 22 publications

References 63 publications

Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC (n=2–6) clusters using density functional response approach

Study of absorption spectra and (hyper)polarizabilities of SiCn and SinC (n=2–6) clusters using density functional response approach

Vibrational spectra and structures of neutral Si6X clusters (X = Be, B, C, N, O)

Smallest fullerene-like silicon cage stabilized by a V2 unit

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Vibrational spectra and structures of neutral Si₆X clusters (X = Be, B, C, N, O)