Tilt orientationally disordered hexagonal columnar phase of phthalocyanine discotic liquid crystals

Yoneya, Makoto; Makabe, Takayoshi; Miyamoto, Ayano; Shimizu, Yo; Miyake, Yasuo; Yoshida, Hiroyuki; Fujii, Akihiko; Ozaki, Masanori

doi:https://doi.org/10.1103/PhysRevE.89.062505

Tilt orientationally disordered hexagonal columnar phase of phthalocyanine discotic liquid crystals

Yoneya, Makoto; Makabe, Takayoshi; Miyamoto, Ayano et al.

Physical Review E, 2014, 89(6), 062505-062505

Number of Access:685（2025-09-02 12:56 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/75676

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Title	Tilt orientationally disordered hexagonal columnar phase of phthalocyanine discotic liquid crystals
Creator	NRID 1000030443237 1000030443237 CreatorName Yoneya, Makoto
	CreatorName Makabe, Takayoshi
	CreatorName Miyamoto, Ayano
	NRID 1000040357223 1000040357223 CreatorName Shimizu, Yo
	CreatorName Miyake, Yasuo
	NRID 1000080550045 1000080550045 researchmap permalink hiroyukiyoshida hiroyukiyoshida Scopus Author ID 55628543086 55628543086 CreatorName Yoshida, Hiroyuki
	NRID 1000080304020 1000080304020 ORCID 0000-0003-3142-1193 0000-0003-3142-1193 researchmap permalink read0054804 read0054804 Scopus Author ID 35413649300 35413649300 CreatorName Fujii, Akihiko
	NRID 1000050204186 1000050204186 ORCID 0000-0002-9556-4225 0000-0002-9556-4225 researchmap permalink read0014092 read0014092 Scopus Author ID 55490143900 55490143900 CreatorName Ozaki, Masanori
Abstract	The structures of the discotic liquid crystalline (LC) phase of metal-free octa-substituted phthalocyanine (Pc) derivatives were investigated using molecular dynamics (MD) simulations. Special attention was paid to the LC phase structure of the non-peripheral octa-hexyl substituted Pc-derivatives that were recently found to show very high carrier mobilities for the discotic LCs. We obtained spontaneous transition to the columnar hexagonal (Colh)LC phase in a melting simulation from the crystal structure obtained using an x-ray diffraction study. In this simulated Colhstructure, the Pc-core normal vectors were tilted 47∘from the column axis in parallel within each column, but the tilting directions are disordered between columns. We also found that the inter-core distance was not as large as previously suggested (0.4–0.5 nm) but similar to the common value (0.36 nm). This may resolve the contradiction between the high carrier mobility of the non-peripheral substituted Pcs, because larger inter-core separations degrade the mobilities.
Publisher	American Physical Society
Source Title	Physical Review E
Volume (Issue)	89(6)
Page	062505-062505
Date of Issued	2014-06-30
Language	English
Handle URL	https://hdl.handle.net/11094/75676
PISSN	24700045
eISSN	24700053
NCID	AA11558033
Relation.isIdenticalTo	DOI (Publisher Version) https://doi.org/10.1103/PhysRevE.89.062505
Access Rights	open access
CopyRight	Copyright (2014) by the American Physical Society
oaire:version	Version of Record
Category	学術雑誌論文 Journal Article

Resource Type	journal article
Local Type	Journal Article
DCMI Type	Text
DCTERMS.bibliographicCitation	Physical Review E. 2014, 89(6), p. 062505-062505
DC.title	Tilt orientationally disordered hexagonal columnar phase of phthalocyanine discotic liquid crystals
DC.creator	Yoneya, Makoto
	Makabe, Takayoshi
	Miyamoto, Ayano
	Shimizu, Yo
	Miyake, Yasuo
	Yoshida, Hiroyuki
	Fujii, Akihiko
	Ozaki, Masanori
DC.publisher	American Physical Society
DC.language' scheme='DCTERMS.RFC1766	English
DC.type' scheme='DCTERMS.DCMIType	Text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2014-06-30
DC.identifier	https://doi.org/10.1103/PhysRevE.89.062505
DCTERMS.abstract	The structures of the discotic liquid crystalline (LC) phase of metal-free octa-substituted phthalocyanine (Pc) derivatives were investigated using molecular dynamics (MD) simulations. Special attention was paid to the LC phase structure of the non-peripheral octa-hexyl substituted Pc-derivatives that were recently found to show very high carrier mobilities for the discotic LCs. We obtained spontaneous transition to the columnar hexagonal (Colh)LC phase in a melting simulation from the crystal structure obtained using an x-ray diffraction study. In this simulated Colhstructure, the Pc-core normal vectors were tilted 47∘from the column axis in parallel within each column, but the tilting directions are disordered between columns. We also found that the inter-core distance was not as large as previously suggested (0.4–0.5 nm) but similar to the common value (0.36 nm). This may resolve the contradiction between the high carrier mobility of the non-peripheral substituted Pcs, because larger inter-core separations degrade the mobilities.
DC.rights	Copyright (2014) by the American Physical Society
DC.format	75676
citation_title	Tilt orientationally disordered hexagonal columnar phase of phthalocyanine discotic liquid crystals
citation_author	Yoneya, Makoto
	Makabe, Takayoshi
	Miyamoto, Ayano
	Shimizu, Yo
	Miyake, Yasuo
	Yoshida, Hiroyuki
	Fujii, Akihiko
	Ozaki, Masanori
citation_publisher	American Physical Society
citation_language	English
citation_date	2014-06-30
citation_journal_title	Physical Review E
citation_volume	89
citation_issue	6
citation_firstpage	062505
citation_lastpage	062505
citation_doi	https://doi.org/10.1103/PhysRevE.89.062505
citation_public_url	https://hdl.handle.net/11094/75676

Tilt orientationally disordered hexagonal columnar phase of phthalocyanine discotic liquid crystals

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