Erratum to “The structures of small hydrocarbons adsorbed on Si(001) and Si terminated β-SiC(001)” [Surface Science 276 (1992) 174]

Craig, B.I.; Smith, P. V.

doi:10.1016/0039-6028(93)90441-l

Cited by 39 publications

(18 citation statements)

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“…This result is in qualitive agreement with the majority of previous theoretical studies of the Si(O01):C2H2 chemisorption system at both low and high coverage [30][31][32]. The magnitude of the energy difference between the two structures at monolayer coverage, however, is around only half of that found in the DFT calculations of Imamura et al (1.01 eV) [30] and Liu and Hoffmann (1.13 eV) [3 11, and the SLAB-MIND0 study of Craig and Smith (1.2eV) [32].…”

Section: Ch On Si(o0l)supporting

confidence: 93%

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Improved empirical interatomic potential for C—Si—H systems

Dyson

Smith

1999

Molecular Physics

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The Brenner hydrocarbon potential was extended recently to include interactions with silicon. This extended Brenner potential has now been improved by the fitting of bond order correction terms, and the introduction of an adjustable parameter into the angular function. The new potential gives an excellent description of small Si,H, molecules and radicals. Its treatment of the low index surfaces of silicon and P-Sic is also significantly improved, although the recently proposed non-dimerized structure for the silicon terminated (00 1) surface of P-SiC is not described properly. Calculations of the chemisorption of C2H2 and CH3 onto the (001) surfaces of silicon and P-Sic using this improved potential are reported. Also presented are some initial results of molecular dynamics simulations of the Si(ll1) 7 x 7:CH3 and hydrogenated Si(OO1) 2 x 1:C2H2 chemisorption systems.

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Section: Ch On Si(o0l)supporting

confidence: 93%

“…The semiempirical SLAB-MIND0 study of Craig and Smith [32] included structures A and D, but not structure R. Nonetheless, certain interesting comparisons are possible. First, Craig and Smith found the c(2 x 2) staggered arrangment of dimer-cleaved bridge site structures 0.023 eV per molecule more favourable than the 2 x 1 arrangement.…”

Section: Ch On Si(o0l)mentioning

confidence: 97%

Improved empirical interatomic potential for C—Si—H systems

Dyson

Smith

1999

Molecular Physics

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“…3) is reported in [15][16][17][18][19][20][21][22][23][24][25][26][27][28][29]. In accordance with the results of modeling and also the data from [15,[19][20][21][22][23], there is a double bond between carbon atoms in the C nucleation center, i.e., the sp 2 type of hybridization is implemented. According to the results of [24][25][26][27][28], carbon atoms have the sp type of hybridization.…”

Section: Methodssupporting

confidence: 78%

Model of the nucleation and growth of amorphous and crystalline films of diamond-like materials: The (100) plane

Тарала

Sinel'nikov

2012

Russ. J. Phys. Chem.

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The nucleation and growth processes of amorphous and crystalline films of diamond like materi als deposited on the (100) planes of monocrystals with a diamond structure of diamond are modeled. The mechanisms of the formation of monolayers are analyzed from the results of calculating the potential energies of carbon clusters by means of modern semiempirical quantum chemical methods of computer chemistry. The nucleation and growth of an epitaxial film is considered as a replication process, and the deposition of amorphous films is described from the viewpoint of modifying the surface superstructure. Equations estab lishing the relationship between the structure of amorphous and crystalline films and conditions of the syn thesis are obtained as a result of the performed studies.

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“…1 Recently, the ethylene adsorption on Si͑100͒ surface has been investigated by a number of experimental surface techniques [2][3][4][5] and several semi-empirical molecular orbital methods. 6,7 These studies have mainly focused on two bonding structures ͓Fig. 1͑a͒ and Fig.…”

Section: Introductionmentioning

confidence: 99%

“…In both structures, it is proposed that upon adsorption ethylene is di-bonded to the Si dimer on the reconstructed surface and the electronic structure of each carbon atom rehybridizes from sp 2 to sp 3 . [2][3][4][5][6][7] One of them ͓Fig. 1͑a͔͒ is called the dimer-maintained structure because the Si dimer bond formed from the reconstruction of the clean Si͑100͒ surface remains intact upon chemisorption of C 2 H 4 .…”

Section: Introductionmentioning

confidence: 99%

First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface

Pan¹,

Zhu²,

Yang³

1997

The Journal of Chemical Physics

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Diels-Alder reactions of butadienes with the Si(100)-2×1 surface as a dienophile: Vibrational spectroscopy, thermal desorption and near edge x-ray absorption fine structure studiesWe present a first-principles density-functional study for ethylene adsorption on the Si͑100͒-͑2ϫ1͒ surface. Ethylene is di-bonded to the surface Si dimers with the adsorption energy of 1.81 eV. The dimer-maintained adsorption structure is found to be more stable than the dimer-cleaved one by 0.91 eV. Our calculations on the post-exposure of the ethylene-saturated surface to atomic hydrogen demonstrate the formation of Si-H bonds, the cleavage of the Si dimer bonds, and the minor changes for the chemisorbed ethylene, which is in good agreement with the recent experimental observations.

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Erratum to “The structures of small hydrocarbons adsorbed on Si(001) and Si terminated β-SiC(001)” [Surface Science 276 (1992) 174]

Cited by 39 publications

References 1 publication

Improved empirical interatomic potential for C—Si—H systems

Improved empirical interatomic potential for C—Si—H systems

Model of the nucleation and growth of amorphous and crystalline films of diamond-like materials: The (100) plane

First-principles study of the structural and electronic properties of ethylene adsorption on Si(100)-(2×1) surface

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