Temperature dependence of the electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>films adsorbed on<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Si</mml:mi><mml:mn /><mml:mo>(</mml:mo><mml:mn>001</mml:mn><mml:mo>)</mml:mo><mml:mn /><mml:mo>−</mml:mo><mml:m

Sakamoto, Kazuyuki; Kondo, Daiyu; Ushimi, Yoshimitsu; Harada, Masashi; Kimura, Akio; Kakizaki, Akito; Suto, Shozo

doi:10.1103/physrevb.60.2579

Cited by 51 publications

(43 citation statements)

References 77 publications

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“…Only after annealing the sample the majority of the molecules are found in the lower configuration. It is also worth noting here that some recent evidence supports a strong rearrangement of the Si(111) surface upon the adsorption of C 60 [17]. In these experiments, after annealing one monolayer of C 60 at 670 K, the (7×7) diffraction pattern is lost and a (1×1) pattern appears in its place.…”

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confidence: 79%

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First principles study of the adsorption of C60 on Si(1 1 1)

et al. 2001

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Esta es la versión de autor del artículo publicado en: This is an author produced version of a paper published in:Surface science 482 (2001) The adsorption of C60 on Si(111) has been studied by means of first-principles density functional calculations. A 2x2 adatom surface reconstruction was used to simulate the terraces of the 7x7 reconstruction. The structure of several possible adsorption configurations was optimized using the ab initio atomic forces, finding good candidates for two different adsorption states observed experimentally. While the C60 molecule remains closely spherical, the silicon substrate appears quite soft, especially the adatoms, which move substantially to form extra C-Si bonds, at the expense of breaking Si-Si bonds. The structural relaxation has a much larger effect on the adsorption energies, which strongly depend on the adsorption configuration, than on the charge transfer.

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confidence: 79%

“…imental techniques, oscillate between 3±1 electrons [16], and ∼0.21 electrons [17]. The theoretical calculations might be important to understand this discrepancy.…”

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First principles study of the adsorption of C60 on Si(1 1 1)

et al. 2001

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“…[19][20][21] The structure at 284.46 eV has been observed only in MBE experiments where the substrate temperature was at least 700 K; it is considered representative of the formation of several covalent Si-C bonds that will lead to cage opening and fragmentation at higher temperatures. The two peaks in the 283-284 eV range are representative of carbides showing different properties, in particular the component at 283.03 arise from amorphous and stoichiometric SiC 20,22 or from the cubic polytype, 23 while the one at 283.73 can be associated to non-stoichiometric SiC compounds 24,25 or to hexagonal polytype SiC. 26 Noteworthy, the presence of these two carbide-related peaks is a clear evidence that the SiC synthesis has been achieved at 300 K, while in MBE experiments this occurs at temperatures of 1000 K or higher.…”

Section: Experimental Findingsmentioning

confidence: 99%

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Taioli

Garberoglio

Simonucci

et al. 2013

The Journal of Chemical Physics

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In this work, we investigate the processes leading to the room-temperature growth of silicon carbide thin films by supersonic molecular beam epitaxy technique. We present experimental data showing that the collision of fullerene on a silicon surface induces strong chemical-physical perturbations and, for sufficient velocity, disruption of molecular bonds, and cage breaking with formation of nanostructures with different stoichiometric character. We show that in these out-ofequilibrium conditions, it is necessary to go beyond the standard implementations of density functional theory, as ab initio methods based on the Born-Oppenheimer approximation fail to capture the excited-state dynamics. In particular, we analyse the Si-C 60 collision within the non-adiabatic nuclear dynamics framework, where stochastic hops occur between adiabatic surfaces calculated with time-dependent density functional theory. This theoretical description of the C 60 impact on the Si surface is in good agreement with our experimental findings.

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“…[6][7][8][9][10] The lower temperature at which SWNT decomposition occurs at first appears anomalous-curvature of carbon nanotubes and associated bond strain is smaller than in fullerenes and, in the absence of defects, there are no fivemembered rings, suggesting that carbon nanotubes should be theoretically more stable. However, valence band photoemission spectra ͓Fig.…”

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“…[2][3][4] Moreover, knowledge of the temperature at which carbide formation occurs is necessary to determine the stability of silicon/carbon nanotube interfaces which would result from integration of carbon nanotubes with silicon-based electronics. Although much effort has been directed toward understanding the interaction and thermal decomposition of C 60 on Si͑111͒ surfaces, [5][6][7][8][9][10][11] a closely related system, the inability to evaporate carbon nanotubes makes exploring the interaction of these species with elemental surfaces difficult.…”

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Thermally induced decomposition of single-wall carbon nanotubes adsorbed on H/Si(111)

Hunt

Montalti

Chao

et al. 2002

Applied Physics Letters

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The thermally driven reaction of carbon nanotubes with a silicon substrate is studied by photoemission spectroscopy and atomic force microscopy. Carbon nanotubes with a relatively high defect density are observed to decompose under reaction with silicon to form silicon carbide at temperatures ͑650Ϯ10°C͒ substantially lower than the analogous reaction for adsorbed C 60 . The morphology of the resultant silicon carbide islands appears to reflect the morphology of the original nanotubes, suggesting a means by which SiC nanostrutures may be produced. © 2002 American Institute of Physics. ͓DOI: 10.1063/1.1530747͔Understanding the interaction of carbon nanotubes with silicon and the resultant formation of silicon carbide at elevated temperatures is of importance due to the need to create well-defined nanotube/semiconductor heterojunctions 1 and the growing interest in fabricating silicon carbide nanorods from carbon nanotube precursors.2-4 Moreover, knowledge of the temperature at which carbide formation occurs is necessary to determine the stability of silicon/carbon nanotube interfaces which would result from integration of carbon nanotubes with silicon-based electronics. Although much effort has been directed toward understanding the interaction and thermal decomposition of C 60 on Si͑111͒ surfaces, 5-11 a closely related system, the inability to evaporate carbon nanotubes makes exploring the interaction of these species with elemental surfaces difficult.In this letter, we report an approach in which nanotubes are deposited on hydrogen passivated Si͑111͒ surfaces in an ambient atmosphere. Hydrogen is subsequently desorbed from beneath the nanotubes in an ultrahigh vacuum ͑UHV͒ environment allowing the study of the nanotube/silicon interface as a function of temperature by photoemission spectroscopy. Desorption of hydrogen from Si͑100͒-2ϫ1-H has previously been observed to occur beneath a C 60 monolayer enabling molecules to bond directly to the silicon surface. 12 We find that defective carbon nanotubes decompose on Si͑111͒ after a short anneal at 650Ϯ10°C, about 150°C ͑Refs. 6 -10͒ lower than the decomposition temperature of C 60 on Si͑111͒-7ϫ7. Ex situ atomic force microscopy ͑AFM͒ indicates that the morphology of silicon carbide islands resulting from nanotube decomposition is governed by initial nanotube geometry, suggesting a route for fabrication of nanometer scale silicon carbide structures.Photoemission experiments were undertaken at Beamline 4.1 of the Synchrotron Radiation Source, Daresbury, UK. Hydrogen passivated Si͑111͒ substrates were produced by conventional techniques and AFM images show large flat terraces, while x-ray photoelectron spectroscopy ͑XPS͒ demonstrated very low levels of residual oxide contamination. Purified single-wall carbon nanotubes ͑SWNTs͒ were supplied by the Sussex Fullerene Group and were placed in suspension by agitating small quantities in acetone in a conventional ultrasonic bath. Several droplets of the sol were cast upon a hydrogen passivated Si͑111͒ sample, and the sample...

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Temperature dependence of the electronic structure ofC60films adsorbed onSi(001)−

Cited by 51 publications

References 77 publications

First principles study of the adsorption of C60 on Si(1 1 1)

First principles study of the adsorption of C60 on Si(1 1 1)

Non-adiabatic ab initio molecular dynamics of supersonic beam epitaxy of silicon carbide at room temperature

Thermally induced decomposition of single-wall carbon nanotubes adsorbed on H/Si(111)

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