Probing the electronic structures and properties of neutral and charged <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>CaSi</mml:mtext></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow><mml:mrow><mml:mo>-</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> (n= 2–10) clusters using Gaussian-3 theory

Ning, Hongmei; Fan, Hongwei; Yang, Jucai

doi:10.1016/j.comptc.2011.08.015

Cited by 12 publications

(10 citation statements)

References 37 publications

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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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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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“…It can be viewed as being derived from the distorted bicapped octahedron of Si 8 [2,3,6,7] by replacing a Si atom with a Eu atom, analogous to CaSi 7 [52]. This result is different from previous study of Zhao et al [30].…”

Section: Lowest Energy Structures and Isomers Of Eusi N And Their Anionsmentioning

confidence: 49%

“…Similar to CaSi 6 [52], it belongs to "substitutional structure." For anion EuSi 6 − , the lowest energy geometry of 9 A 2 ground state keeps the frame of the corresponding neutral unchanged.…”

Section: Lowest Energy Structures and Isomers Of Eusi N And Their Anionsmentioning

confidence: 97%

“…Similar to CaSi 3 [52], it can be viewed as being derived from not only the ground-state Si 4 , the lowest energy structure is also a planar rhombus, but 9 A 2 ground state. The equivalent Eu-Si bond lengths are by 0.11 Å longer than its neutral counterparts.…”

Section: Lowest Energy Structures and Isomers Of Eusi N And Their Anionsmentioning

confidence: 99%

“…It can be viewed as being derived from the bicapped pentagonal bipyramid of Si 9 [2,3,7] by replacing a Si atom with a Eu atom, analogous to CaSi 8 [52]. For anion EuSi 8 − , the geometry of 9 A 2 ground state is unchanged compared to its neutral.…”

Section: Lowest Energy Structures and Isomers Of Eusi N And Their Anionsmentioning

confidence: 99%

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Europium-doped silicon clusters EuSi n (n = 3–11) and their anions: structures, thermochemistry, electron affinities, and magnetic moments

Yang

Wang

2015

Theor Chem Acc

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Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory

Lu¹,

Yang²,

Kang³

et al. 2014

J Mol Model

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The geometries, electronic structures and energies of small ScSi n species (n = 1-6) and their anions have been systematically investigated by means of the higher level of the ccCA-TM, G4, and G4(MP2) schemes. The global minima of these clusters have been presented. The global minima of neutral ScSi n (n = 1-6) and their anions are "substitutional structure" which is derived from Si n+1 by replacing a Si atom with a Sc atom. The adiabatic electron affinities for ScSi n have been estimated. Compared with limited experimental data, the average absolute deviations from experiment for ccCA-TM, G4, and G4(MP2) are 0.21 eV, 0.22 eV, and 0.25 eV, respectively. The dissociation energies of Sc atom from the lowest-energy structure of ScSi n clusters have been evaluated to examine relative stabilities. The electron affinities and dissociation energies predicted by ccCA-TM, G4, and G4(MP2) methods, especially for ccCA-TM and G4, differ little from each other. The agreement may indicate they are reliable.

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Probing the electronic structures and properties of neutral and charged CaSin- (n= 2–10) clusters using Gaussian-3 theory

Cited by 12 publications

References 37 publications

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

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

Europium-doped silicon clusters EuSi n (n = 3–11) and their anions: structures, thermochemistry, electron affinities, and magnetic moments

Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory

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Probing the electronic structures and properties of neutral and charged CaSin- (n= 2–10) clusters using Gaussian-3 theory

Cited by 12 publications

References 37 publications

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

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

Europium-doped silicon clusters EuSi n (n = 3–11) and their anions: structures, thermochemistry, electron affinities, and magnetic moments

Probing the electronic structures and properties of neutral and anionic ScSi n (0,−1) (n = 1–6) clusters using ccCA-TM and G4 theory

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

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