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Volumn 12, Issue 16, 2011, Pages 3020-3036

Designing magnetic organic lattices from high-spin polycyclic units

Author keywords

density functional calculations; magnetic properties; organic networks; polycyclic hydrocarbons; polyradicals

Indexed keywords

ANTIFERROMAGNETIC MATERIALS; DEGREES OF FREEDOM (MECHANICS); DENSITY FUNCTIONAL THEORY; FERRIMAGNETIC MATERIALS; GROUND STATE; HYDROCARBONS; MAGNETIC PROPERTIES; SPIN POLARIZATION;

EID: 81255148010     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201100311     Document Type: Article
Times cited : (19)

References (99)
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    • In solid-state physics, this rule is known as Lieb's theorem for bipartite (i.e., alternant) lattices
    • A. A. Ovchinnikov, Theor. Chim. Acta 1978, 47, 297. In solid-state physics, this rule is known as Lieb's theorem for bipartite (i.e., alternant) lattices
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    • For high-spin units I, II, and III, ab initio calculations at correlated level were done with the CAS-DDCI method
    • see also the web page "".: For high-spin units I, II, and III, ab initio calculations at correlated level were done with the CAS-DDCI method (, J. Miralles, J.-P. Daudey, R. Caballol, Chem. Phys. Lett. 1992, 198, 555
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    • Active spaces include the singly occupied orbitals, amounting to two in I, five in II, and four in III. The basis sets used are ANO-RCC atomic basis sets. For carbon atom, a 14s9p4d primitive set is contracted to 3s2p1d
    • J. Miralles, O. Castell, R. Caballol, J.-P. Malrieu, Chem. Phys. 1993, 172, 33). Active spaces include the singly occupied orbitals, amounting to two in I, five in II, and four in III. The basis sets used are ANO-RCC atomic basis sets. For carbon atom, a 14s9p4d primitive set is contracted to 3s2p1d
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    • This is a case of geometrical frustration, see for instance:, Eyrolles, Paris.
    • This is a case of geometrical frustration, see for instance:, J.-F. Sadoc, R. Mosseri, Frustration géométrique, Eyrolles, Paris, 1997.
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    • For non-magnetic triazine-containing extended systems, see for instance.
    • For non-magnetic triazine-containing extended systems, see for instance:, J. R. Holst, E. G. Gillan, J. Am. Chem. Soc. 2008, 130, 7373.
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    • Special Issue "Molecular spintronics and quantum computing"
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    • (2009) J. Mater. Chem. , pp. 19


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.