Binding sites for SiH2/Si(001): A combined ab initio, tight-binding, and classical investigation

Cereda, S.; Montalenti, Francesco; Cogoni, Marco; Branduardi, Davide; Radny, Marian W.; Smith, P. V.; Miglio, Leo

doi:10.1016/j.susc.2006.07.009

Cited by 8 publications

(9 citation statements)

References 45 publications

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“…The adsorption processes paths found are almost all barrierless (no intermittent minima in the path), and depend largely on the SiO initial position relative to the surface. Four unique binding sites on the Si surface, the so-called ondimer, intrarow, interrow, and inchannel [32] are identified from the adsorbed geometries and the final configurations are classified accordingly. In Fig.…”

Section: Binding Sites Of Sio On the Si(1 0 0) Surfacementioning

confidence: 99%

SiO adsorption on a p(2×2) reconstructed Si(100) surface

Violanda

Rudolph

2009

Surface Science

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Section: Binding Sites Of Sio On the Si(1 0 0) Surfacementioning

confidence: 99%

SiO adsorption on a p(2×2) reconstructed Si(100) surface

Violanda

Rudolph

2009

Surface Science

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“…In addition to the optimized rotational parameters (A 0 , B 0 , and C 0 ) and the origin (T 00 ), fits including various combinations of the centrifugal distortion parameters were attempted. Only ∆ J K for theX 1 A ′ state and ∆ K and δ J for theÃ 1 A ′′ state were required. The difference between the observed and calculated transition wavenumbers given in Table I …”

Section: A Energies and Transition Frequenciesmentioning

confidence: 99%

“…Modelling the role of SiH 2 in the fabrication of amorphous silicon thin films and polycrystalline silicon has also attracted significant interest. [1][2][3][4][5][6] Motivated primarily by the desire to garner a fundamental understanding of the properties of this simplest of silicon containing polyatomic molecules, and in part by the desire to develop a real time, in situ SiH 2 monitoring scheme, there have been numerous reported experimental and theoretical [29][30][31][32][33][34][35][36][37][38][39][40][41][42][43][44][45][46][47][48] studies of gas-phase SiH 2 , and to a lesser extent SiD 2 . In addition, SiH 2 is predicted to be abundant in circumstellar envelopes of carbon rich stars 49 and has been tentatively identified 50,51 via the detection of the 1 11 -0 00 pure rotational transition.…”

Section: Introductionmentioning

confidence: 99%

“…TSteimle@ASU.edu causes the inertial axes of theÃ 1 A ′′ state to be rotated relative to that of theX 1 A ′ state, phenomena referred to as "axis-switching." [53][54][55][56][57][58] This leads to additional branch features in the electronic spectrum of SiHD relative to those for SiH 2 and SiD 2 .…”

Section: Introductionmentioning

confidence: 99%

“…The PESs were used to calculate the rovibronic energies which were compared with experimental values and subsequently the PESs were modified to improve the agreement. Using these refined PESs for theX 1 45 The vibrational levels, Franck-Condon factors (FCFs), and related transition probabilities were calculated. RennerTeller effects were ignored.…”

Section: Introductionmentioning

confidence: 99%

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Detection and characterization of singly deuterated silylene, SiHD, via optical spectroscopy

Kokkin

Steimle

et al. 2016

The Journal of Chemical Physics

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Singly deuterated silylene has been detected and characterized in the gas-phase using high-resolution, two-dimensional, optical spectroscopy. Rotationally resolved lines in the 0 0 0X 1 A ′ →Ã 1 A ′′ band are assigned to both c-type perpendicular transition and additional parallel, axis-switching induced bands. The extracted rotational constants were combined with those for SiH 2 and SiD 2 to determine an improved equilibrium bond length, r SiH , and bond angle, θ, of 1.5137 ± 0.0003 Å and 92.04 • ± 0.05 • , and 1.4853 ± 0.0005 Å and 122.48 • ± 0.08 • for theX 1 A ′ (0, 0, 0) andÃ 1 A ′′ (0, 0, 0) state respectively. The dispersed fluorescence consists of a long progression in theÃ 1 A ′′ (0, 0, 0) →X 1 A ′ (0, ν 2 , 0) emission which was analyzed to produce vibrational parameters. A strong quantum level dependence of the rotationally resolved radiative decay curves is analyzed. Published by AIP Publishing. [http://dx

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Simulation of Chemical Vapor Deposition Processes

Kleijn

Cavallotti

2012

Characterization of Materials

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Chemical vapor deposition (CVD) is probably the most used technology for the growth of high quality thin solid films. It is in fact widely used in the electronic and optoelectronic industry to deposit semiconducting, conducting, and insulating films as well as in the mechanical industry to grow anticorrosion and antiwear coatings on tools and equipment. The success of CVD is determined by its capability to couple reasonably high deposition rates while maintaining high‐level structural and morphological properties of the grown material. The success of CVD processes as well as the continuous increase of deposition rates and of the range of materials that can be grown through this technique relies in part on the availability of powerful modeling tools that simulate the growth process. In the present article, the status of the art of modeling CVD processes is reviewed. Particular emphasis is placed on the multiscale nature of this theoretical field, which encompasses phenomena with characteristic length scales that go from 10–10 to 100 m. In this light, advantages and disadvantages related to the use of modeling tools apt to treat specific length and time scales phenomena relevant to CVD are reviewed and discussed.

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Binding sites for SiH2/Si(001): A combined ab initio, tight-binding, and classical investigation

Cited by 8 publications

References 45 publications

SiO adsorption on a p(2×2) reconstructed Si(100) surface

SiO adsorption on a p(2×2) reconstructed Si(100) surface

Detection and characterization of singly deuterated silylene, SiHD, via optical spectroscopy

Simulation of Chemical Vapor Deposition Processes

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