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Electronic Properties and Formation Mechanism of Metallo-Carbohedrenes

Published online by Cambridge University Press:  22 February 2011

Yoshiyuki Kawazoe ,
Bing-Lin Gu ,
Mark van Schilfgaarde ,
Jing-Zhi Yu  and
Kaoru Ohno
Yoshiyuki Kawazoe
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980, Japan
Bing-Lin Gu
Affiliation:
On leave from Department of Physics, Tsinghua University, Beijing, 100084, China
Mark van Schilfgaarde
Affiliation:
On leave from SRI International, 333 Ravenswood Ave. Menlo Park, California, 94025, USA
Jing-Zhi Yu
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980, Japan
Kaoru Ohno
Affiliation:
Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai 980, Japan
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 349: Symposium T – Novel Forms of Carbon II , 1994 , 221
Copyright
Copyright © Materials Research Society 1994

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References

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