In:
MRS Proceedings, Springer Science and Business Media LLC, Vol. 349 ( 1994)
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 Ti 14 C 21 and triple cage Ti 18 C 29 are quite similar to that of single cage Ti 8 C 12 . 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 Ti 8 C 12 is also proposed and structures Ti 10 C 12+ x (x=1, 2, 3, 4, 5) have also been discussed.
Type of Medium:
Online Resource
ISSN:
0272-9172
,
1946-4274
DOI:
10.1557/PROC-349-221
Language:
English
Publisher:
Springer Science and Business Media LLC
Publication Date:
1994
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