Electronic properties and formation mechanism of metallo-carbohedrenes

Yoshiyuki Kawazoe, Bing Lin Gu, Mark van Schilfgaarde, Jing Zhi Yu, Kaoru Ohno

Research output: Contribution to journalConference articlepeer-review


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 languageEnglish
Pages (from-to)221-224
Number of pages4
JournalMaterials Research Society Symposium - Proceedings
Publication statusPublished - 1994
EventProceedings of the 1994 MRS Spring Meeting - San Francisco, CA, USA
Duration: 1994 Apr 41994 Apr 8


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