1997 Fiscal Year Final Research Report Summary
Structure and Electronic State of Carbolite
| Project/Area Number |
07640435
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
固体物性Ⅰ(光物性・半導体・誘電体)
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| Research Institution | University of Tsukuba |
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Principal Investigator |
NAKAO Kenji University of Tsukuba Institute of Materials Science Professor, 物質工学系, 教授 (30011597)
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| Co-Investigator(Kenkyū-buntansha) |
SUZUKI Shugo University of Tsukuba Institute of Materials Science Lecturer, 物質工学系, 講師 (90241794)
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| Project Period (FY) |
1995 – 1997
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| Keywords | one-dimensional carbon crystal / cabolite / carbyne / kinked structure / first principle calculation / structure optimization / electronic states |
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| Research Abstract |
It has been demonstrated that the new one-dimensional carbon crystal' cabolite' has a long periodicity along its chain direction, but no stable structure has been established for the one-dimensional carbon chains with kinks up to the present. The purposes of this research project are the search of stable structures of carbon chains and the investigation of their electronic states.
The main results are the followings : (1) the purely one-dimensional carbon chain has no kinked structure and only the cumulene and polyene with straight chain structures are stable, (2) several combined carbon chains have stable kinked structures and a long periodicity along their chain direction, indicating the possibility that carbolite as well as carbyne take the network structure of carbon chains, (3) the carbon chains with added hydrogen have the kinked structure at the carbon position with added hydrogen, (4) in the case that even numbers of carbon atoms exist between the adjacent kinks, the carbon chains have stable structures and bacome non-magnetic semiconductors, (5) in the case that the number of carbon atoms is odd, the carbon chains are antiferromagnetic state with less stable structures, and (6) carbolite might be an aggregate of carbon chains with added hydrogen, in accord with the fact that the density of carbolite is considerably low compaired with another one-dimensional carbon crystal' carbyne'.
At present, the definite structure of carbolite cannot be determined, reflecting its poor experimental studies, so that the new investigations of experimental structure analisis are strongly expected.
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