Electronic studies of B4C
- 1 January 1991
- proceedings article
- Published by AIP Publishing in AIP Conference Proceedings
- Vol. 231 (1) , 37-41
- https://doi.org/10.1063/1.40855
Abstract
A self‐consistent‐field, near‐Hartree‐Fock method is applied to study the structure and stability of B4C. Hydrogens serve as bond tie‐offs. Consideration of a large variety of B12C2H16 cluster configurations reveals that one C is highly favored over 0, 2, or 3 in the icosahedron. The C‐B‐C chain is highly favored over all other chains. C’s as far apart as possible are favored, as are C s in triangle positions. The combination of a B11C icosahedron (C in a polar triangle position) with a C‐B‐C chain is the lowest in energy. Geometric optimization is used for the two most‐stable conformations. Two‐icosahedron clusters are also investigated.Keywords
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