Extension of the Brenner empirical interatomic potential to CSiH systems

The Brenner hydrocarbon potential has been parameterized to include interactions with silicon. This extended Brenner (XB) potential gives a good representation of the low-index planes of silicon, as well as small hydrocarbon and silane molecules. Classical molecular dynamics calculations have been performed simulating the chemisorption of hydrocarbon molecules on Si(001).

[1]  Bertoni,et al.  Ab initio study of structure and dynamics of the Si(100) surface. , 1995, Physical review. B, Condensed matter.

[2]  Harry A. Atwater,et al.  Empirical interatomic potential for Si-H interactions. , 1995, Physical review. B, Condensed matter.

[3]  V. Heine,et al.  Calculated ground-state properties of silicon carbide , 1986 .

[4]  S. Tong,et al.  Low‐energy electron diffraction analysis of the Si(111)7×7 structure , 1988 .

[5]  Robertson,et al.  Energetics of nanoscale graphitic tubules. , 1992, Physical review. B, Condensed matter.

[6]  B. I. Craig,et al.  Erratum to “The structures of small hydrocarbons adsorbed on Si(001) and Si terminated β-SiC(001)” [Surface Science 276 (1992) 174] , 1993 .

[7]  Vanderbilt.  Absence of large compressive stress on Si(111). , 1987, Physical review letters.

[8]  Batra.  Atomic structure of the Si(001)-(2 x 1) surface. , 1990, Physical review. B, Condensed matter.

[9]  M. Tamor,et al.  Studies of nucleation and growth morphology of boron‐doped diamond microcrystals by scanning tunneling microscopy , 1991 .

[10]  Manuel Cardona,et al.  Pressure dependence of Raman phonons of Ge and 3C-SiC , 1982 .

[11]  Chang,et al.  Solid-solid phase transitions and soft phonon modes in highly condensed Si. , 1985, Physical review. B, Condensed matter.

[12]  Patel,et al.  Direct measurement of the asymmetric dimer buckling of Ge on Si(001). , 1993, Physical review letters.

[13]  Karlsson,et al.  Core-level spectroscopy of the clean Si(001) surface: Charge transfer within asymmetric dimers of the 2 x 1 and c(4 x 2) reconstructions. , 1992, Physical review letters.

[14]  D. Belton,et al.  A mechanism for growth on diamond (110) from acetylene , 1992 .

[15]  Larson,et al.  Ab initio theory of the Si(111)-(7 x 7) surface reconstruction: A challenge for massively parallel computation. , 1992, Physical review letters.

[16]  H. Nakatsuji,et al.  First-principles molecular dynamics study of acetylene adsorption on the Si(001) surface , 1995 .

[17]  Michael Frenklach,et al.  Monte Carlo simulation of diamond growth by methyl and acetylene reactions , 1992 .

[18]  B. I. Craig,et al.  Structures of small hydrocarbons adsorbed on Si(001) and Si terminated β-SiC(001) , 1992 .

[19]  Del Sole R,et al.  Microscopic calculation of the optical properties of Si(100)2 x 1: Symmetric versus asymmetric dimers. , 1993, Physical review letters.

[20]  R. Wolkow,et al.  Direct observation of an increase in buckled dimers on Si(001) at low temperature. , 1992, Physical review letters.

[21]  J. Fritsch,et al.  Ab initio calculation of the structure, electronic states, and the phonon dispersion of the Si(100) surface , 1995 .

[22]  L. Raff,et al.  Molecular dynamics studies of elementary surface reactions of acetylene and ethynyl radical in low-pressure diamond-film formation , 1992 .

[23]  J. Tersoff,et al.  Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. , 1989, Physical review. B, Condensed matter.

[24]  Weber,et al.  Computer simulation of local order in condensed phases of silicon. , 1985, Physical review. B, Condensed matter.

[25]  J. Angus,et al.  Twinning and faceting in early stages of diamond growth by chemical vapor deposition , 1992 .

[26]  D. Brenner,et al.  Empirical potential for hydrocarbons for use in simulating the chemical vapor deposition of diamond films. , 1990, Physical review. B, Condensed matter.

[27]  M. Yin,et al.  Theoretical determination of surface atomic geometry: Si(001)-(2×1) , 1981 .

[28]  N. Everitt,et al.  Thin film diamond by chemical vapour deposition methods , 1994 .

[29]  H. Palevsky.  Inelastic scattering of neutrons in solids and liquids , 1963 .

[30]  J. Schermer,et al.  CVD DIAMOND GROWTH MECHANISMS AS IDENTIFIED BY SURFACE-TOPOGRAPHY , 1993 .

[31]  Michael Frenklach,et al.  Molecular dynamics with combined quantum and empirical potentials: C2H2 adsorption on Si(100) , 1993 .

[32]  Chen,et al.  Energy and vibrational spectrum of the Si(111) (7 x 7) surface from empirical potentials. , 1988, Physical review. B, Condensed matter.

[33]  Spain,et al.  Crystal data for high-pressure phases of silicon. , 1986, Physical review. B, Condensed matter.

[34]  V. Trava-Airoldi,et al.  Direct observation of chemical vapor deposited diamond films by atomic force microscopy , 1992 .

[35]  W. H. Weinberg,et al.  Hydrocarbon Surface Chemistry on Si(100) , 1993 .

[36]  Marcus,et al.  Relaxation of the clean and H-covered C(111) and the clean Si(111)-1 x 1 surfaces. , 1993, Physical Review B (Condensed Matter).

[37]  Xin Jiang,et al.  Heteroepitaxial diamond growth on (100) silicon , 1993 .

[38]  Masaetsu Takahashi,et al.  Structure analysis of si(111)-7×7 reconstructed surface by transmission electron diffraction , 1985 .

[39]  H. Balamane,et al.  Comparative study of silicon empirical interatomic potentials. , 1992, Physical review. B, Condensed matter.

[40]  R. Needs,et al.  Total energy calculations of dimer reconstructions on the silicon (001) surface , 1990 .

[41]  Lin,et al.  Ab initio total-energy calculations for extremely large systems: Application to the Takayanagi reconstruction of Si(111). , 1992, Physical review letters.

[42]  K. Takayanagi,et al.  Structural analysis of Si(111)‐7×7 by UHV‐transmission electron diffraction and microscopy , 1985 .

[43]  M. Scheffler,et al.  Self-consistent study of the electronic and structural properties of the clean Si(001)(2 × 1) surface , 1992 .

[44]  Herbert F. Wang,et al.  Single Crystal Elastic Constants and Calculated Aggregate Properties. A Handbook , 1971 .

[45]  D. Brenner,et al.  Molecular Dynamics Simulations of Dimer Opening on a Diamond {001}(2x1) Surface , 1992, Science.

[46]  J. Tersoff,et al.  Empirical interatomic potential for silicon with improved elastic properties. , 1988, Physical review. B, Condensed matter.

[47]  J. Devreese,et al.  Ab initio calculation of phonon spectra , 1983 .

[48]  Vanderbilt,et al.  Adatoms on Si(111) and Ge(111) surfaces. , 1989, Physical review. B, Condensed matter.