Electronic properties and formation mechanism of metallo-carbohedrenes

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

doi:10.1557/proc-349-221

Electronic properties and formation mechanism of metallo-carbohedrenes

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

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Conference article › peer-review

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 Ti₁₀C_12+x, (x = 1, 2, 3, 4, 5) have also been discussed.

Original language	English
Pages (from-to)	221-224
Number of pages	4
Journal	Materials Research Society Symposium - Proceedings
Volume	349
DOIs	https://doi.org/10.1557/proc-349-221
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

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title = "Electronic properties and formation mechanism of metallo-carbohedrenes",

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.",

author = "Yoshiyuki Kawazoe and Gu, {Bing Lin} and {van Schilfgaarde}, Mark and Yu, {Jing Zhi} and Kaoru Ohno",

year = "1994",

doi = "10.1557/proc-349-221",

language = "English",

volume = "349",

pages = "221--224",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

note = "Proceedings of the 1994 MRS Spring Meeting ; Conference date: 04-04-1994 Through 08-04-1994",

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T1 - Electronic properties and formation mechanism of metallo-carbohedrenes

AU - Kawazoe, Yoshiyuki

AU - Gu, Bing Lin

AU - van Schilfgaarde, Mark

AU - Yu, Jing Zhi

AU - Ohno, Kaoru

PY - 1994

Y1 - 1994

N2 - 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.

AB - 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.

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