Thermal effects in the equilibrium structure and size distribution of small Si clusters

Tománek, David; Sun, Cheng; Khurana, Paramjit; Wang, L

doi:10.1103/physrevb.39.5361

Cited by 20 publications

(7 citation statements)

References 9 publications

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“…These results are in agreement with previous experimental [61,62] and theoretical studies. [63,64]. The optimized structures of the neutral Si clusters are shown in the Figure 1.…”

Section: Silicon Clusterssupporting

confidence: 66%

Study of Nano-Structured Silicon-Phenyl Nanoclusters Towards Single Molecule Sensing

Herrera

Seminario

2007

Int. J. Hi. Spe. Ele. Syst.

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A new approach for the development of nano-sized spectroscopic-based early-warning sensors using molecular electrostatic potentials (MEP) and molecular vibronics (MV) was presented. The use of MEPs allow us to sense and detect specific molecules in elaborated arrays of logical gates which provide the signature of the trapped species and a decision signal of the results of the sensing operation. Molecular vibronics is used to activate/deactivate, control and program the detection process as well as to transmit the information to and from nano-micro interfaces that allow the interaction with microelectronic systems. In order to develop this scenario, it is needed to explain the exact reasons, from an atomistic point of view rather than using phenomenological models the effects of molecules on nanoclusters. We present here a study of silicon-phenyl complexes.

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“…These results are in agreement with previous experimental [61,62] and theoretical studies. [63,64]. The optimized structures of the neutral Si clusters are shown in the Figure 1.…”

Section: Silicon Clusterssupporting

confidence: 66%

Study of Nano-Structured Silicon-Phenyl Nanoclusters Towards Single Molecule Sensing

Herrera

Seminario

2007

Int. J. Hi. Spe. Ele. Syst.

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“…The geometric structures of Si 5 2- , Si 5 - , and Si 5 are well established in the literature. ,− We performed the search for the global minimum structures for these species primarily to test our GEGA program. While the GEGA search could potentially be performed for these species at the B3LYP/3-21G level of theory, we used the semiempirical PM3 method for the energy, gradient, and force calculations.…”

Section: Theoretical Resultsmentioning

confidence: 99%

“…Molecular orbital analyses have been carried out to understand the detailed chemical bonding in the Si 5 2- species, which are compared with B 5 H 5 2- . Even though Si 5 and Si 5 - have been extensively studied experimentally − and theoretically, − ...…”

Section: Introductionmentioning

confidence: 99%

Chemical Bonding in Si₅^2- and NaSi₅^- via Photoelectron Spectroscopy and ab Initio Calculations

Zubarev¹,

Boldyrev²,

Li³

et al. 2005

J. Phys. Chem. A

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Photoelectron spectroscopy and ab initio calculations are used to investigate the electronic structure and chemical bonding of Si5(-) and Si5(2-) in NaSi5(-). Photoelectron spectra of Si5(-) and NaSi5(-) are obtained at several photon energies and are compared with theoretical calculations at four different levels of theory, TD-B3LYP, R(U)OVGF, UCCSD(T), and EOM-CCSD(T), all with 6-311+G(2df) basis sets. Excellent agreement is observed between experiment and theory, confirming the obtained ground-state structures for Si5(-) and Si5(2-), which are both found to be trigonal bipyramid with D3h symmetry at several levels of theory. Chemical bonding in Si5, Si5(-), and Si5(2-) is analyzed using NPA, molecular orbitals, ELF, and NICS indices. The bonding in Si5(2-) is compared with that in the isoelectronic and isostructural B5H5(2-) species, but they are found to differ due to the involvement of electron densities, which are supposed to be lone pairs in the skeletal bonding in Si5(2-).

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“…For comparison, the investigation of thermal effects on the equilibrium geometric structure and size distribution of Si 4 , Si 5 , Si 6 clusters neither find any thermally induced stabilization of metastable cluster geometries, nor any large changes in the entropy with changing cluster which would change the abundances. 27 According to ab inito molecular dynamics studies of the selected microclusters of Na, Si, and Mg at finite temperatures the residence time in one specific isomer as well its temperature range of "rigidity" depend strongly on the size of the cluster. Additionally, the changes in the vibrational spectra are far more influenced by the structural than electronic properties (especially for Na clusters).…”

Section: Discussionmentioning

confidence: 99%

Size selective spectroscopy of Se microclusters

Kooser

Itälä

et al. 2012

The Journal of Chemical Physics

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The electronic structure and photofragmentation in outer and inner valence regions of Se n (n ≤ 8) clusters produced by direct vacuum evaporation have been studied with size-selective photoelectronphotoion coincidence technique by using vacuum-ultraviolet synchrotron radiation. The experimental ionization potentials of these clusters were extracted from the partial ion yield measurements. The calculations for the possible geometrical structures of the Se n microclusters have been executed. The ionization energies of the clusters have been calculated and compared with the experimental results. In addition, theoretical fragment ion appearance energies were estimated. The dissociation energies of Se n clusters were derived from the recurrent relation between the gas phase enthalpies of the formation of corresponding cationic clusters and experimental ionization energies.

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Thermal effects in the equilibrium structure and size distribution of small Si clusters

Cited by 20 publications

References 9 publications

Study of Nano-Structured Silicon-Phenyl Nanoclusters Towards Single Molecule Sensing

Study of Nano-Structured Silicon-Phenyl Nanoclusters Towards Single Molecule Sensing

Chemical Bonding in Si₅^2- and NaSi₅^- via Photoelectron Spectroscopy and ab Initio Calculations

Size selective spectroscopy of Se microclusters

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Thermal effects in the equilibrium structure and size distribution of small Si clusters

Cited by 20 publications

References 9 publications

Study of Nano-Structured Silicon-Phenyl Nanoclusters Towards Single Molecule Sensing

Study of Nano-Structured Silicon-Phenyl Nanoclusters Towards Single Molecule Sensing

Chemical Bonding in Si52- and NaSi5- via Photoelectron Spectroscopy and ab Initio Calculations

Size selective spectroscopy of Se microclusters

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Chemical Bonding in Si₅^2- and NaSi₅^- via Photoelectron Spectroscopy and ab Initio Calculations