Abstract
We have calculated the structure and electronic properties of several metallo-carbohedrenes within the local density-functional approximation, using both methods of a linear combination of atomic orbitals and full-potential muffin-tin orbitals. The calculated density of states and Mulliken population of double cage Ti14C21 and triple cage Ti18C29 are quite similar to that of single cage Ti8C12. There is no additional cohesion in multicage structure, which may explain why there is not a strong tendency to form larger, multi-cage structures. A new stable structure for Ti8C12 is also proposed and structures Ti10C12+x, (x = 1, 2, 3, 4, 5) have also been discussed.
Original language | English |
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Pages (from-to) | 221-224 |
Number of pages | 4 |
Journal | Materials Research Society Symposium - Proceedings |
Volume | 349 |
DOIs | |
Publication status | Published - 1994 |
Event | Proceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA Duration: 1994 Apr 4 → 1994 Apr 8 |
ASJC Scopus subject areas
- Materials Science(all)
- Condensed Matter Physics
- Mechanics of Materials
- Mechanical Engineering