### Abstract

The series of polytype structures of silicon carbide was modelled using Si(CH_{3})_{4}(SiH_{3})_{4} molecules with C_{3v} symmetry. The Si-C bond lengths and angles were calculated using ab initio molecular orbital methods where the external dimensions of the molecules were constrained to values equivalent to the lattice parameters of the polytypes. Second order coordinations of hexagonal and cubic stacking sequences in the crystal structures were simulated by the relative positions of hydrogen atoms. The 6-31G basis level bond lengths and angles are shown to conform to linear relationships with respect to the lattice parameters but differ between the two second order coordinations. Except for the perfect tetrahedral structure of 3C-SiC all vertical bonds in the [001] direction are longer than the lateral bonds inclined to the basal plane. It is shown that the charge on the central atom is independent of the c a ratio of lattice parameters but is slightly different between hexagonal and cubic configurations.

Original language | English (US) |
---|---|

Pages (from-to) | 541-549 |

Number of pages | 9 |

Journal | Journal of Physics and Chemistry of Solids |

Volume | 48 |

Issue number | 6 |

DOIs | |

State | Published - 1987 |

### Fingerprint

### Keywords

- ab initio calculations
- bond angles
- bond lengths
- polytype structures
- Silicon carbide

### ASJC Scopus subject areas

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

### Cite this

**Structural aspects of bonding in silicon carbide polytypes : ab initio MO calculations.** / Guth, Jason; Petuskey, William.

Research output: Contribution to journal › Article

*Journal of Physics and Chemistry of Solids*, vol. 48, no. 6, pp. 541-549. https://doi.org/10.1016/0022-3697(87)90049-7

}

TY - JOUR

T1 - Structural aspects of bonding in silicon carbide polytypes

T2 - ab initio MO calculations

AU - Guth, Jason

AU - Petuskey, William

PY - 1987

Y1 - 1987

N2 - The series of polytype structures of silicon carbide was modelled using Si(CH3)4(SiH3)4 molecules with C3v symmetry. The Si-C bond lengths and angles were calculated using ab initio molecular orbital methods where the external dimensions of the molecules were constrained to values equivalent to the lattice parameters of the polytypes. Second order coordinations of hexagonal and cubic stacking sequences in the crystal structures were simulated by the relative positions of hydrogen atoms. The 6-31G basis level bond lengths and angles are shown to conform to linear relationships with respect to the lattice parameters but differ between the two second order coordinations. Except for the perfect tetrahedral structure of 3C-SiC all vertical bonds in the [001] direction are longer than the lateral bonds inclined to the basal plane. It is shown that the charge on the central atom is independent of the c a ratio of lattice parameters but is slightly different between hexagonal and cubic configurations.

AB - The series of polytype structures of silicon carbide was modelled using Si(CH3)4(SiH3)4 molecules with C3v symmetry. The Si-C bond lengths and angles were calculated using ab initio molecular orbital methods where the external dimensions of the molecules were constrained to values equivalent to the lattice parameters of the polytypes. Second order coordinations of hexagonal and cubic stacking sequences in the crystal structures were simulated by the relative positions of hydrogen atoms. The 6-31G basis level bond lengths and angles are shown to conform to linear relationships with respect to the lattice parameters but differ between the two second order coordinations. Except for the perfect tetrahedral structure of 3C-SiC all vertical bonds in the [001] direction are longer than the lateral bonds inclined to the basal plane. It is shown that the charge on the central atom is independent of the c a ratio of lattice parameters but is slightly different between hexagonal and cubic configurations.

KW - ab initio calculations

KW - bond angles

KW - bond lengths

KW - polytype structures

KW - Silicon carbide

UR - http://www.scopus.com/inward/record.url?scp=0023238312&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0023238312&partnerID=8YFLogxK

U2 - 10.1016/0022-3697(87)90049-7

DO - 10.1016/0022-3697(87)90049-7

M3 - Article

AN - SCOPUS:0023238312

VL - 48

SP - 541

EP - 549

JO - Journal of Physics and Chemistry of Solids

JF - Journal of Physics and Chemistry of Solids

SN - 0022-3697

IS - 6

ER -