Band structure of nonclassical polymers

Tyutyulkov, N.; Schuster, Peter; Polansky, O. E.

doi:10.1007/bf01151606

Cited by 75 publications

(24 citation statements)

References 14 publications

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“…To determine the explicit expressions for the coefficients (21), one has to solve the system of linear equations (22) under the condition xK* = nNBMo = 0. In this case (4) reduces to the following system of (n -1) linear equations:…”

Section: Discussionmentioning

confidence: 99%

Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands

Polansky

Schuster

Ivanov

et al. 1987

Int J of Quantum Chemistry

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Section: Discussionmentioning

confidence: 99%

Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands

Polansky

Schuster

Ivanov

et al. 1987

Int J of Quantum Chemistry

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“…[15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31] The topological rule based on the dynamical spin polarization effect has been proved to be effective to explain spin alignment in the ground state. [32][33][34][35] The topological rule here implies that spin correlation between arbitrary two sites is positive or negative depending on whether the number of bonds along any one of the links between them is even or odd.…”

Section: Introductionmentioning

confidence: 99%

Theory of photoinduced high-spin states in organic molecules

2005

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We present a theoretical study on optically controlled spin alignment in purely organic molecules. A quantum electron-spin model is applied to simulate molecular systems, in which localized spin densities on radical groups are coupled with a -conjugated moiety through exchange interactions. We numerically solve the model up to highly excited states including all the correlation effects. It is demonstrated in the anthracenebased molecules that the lowest triplet of moiety plays the role of ferromagnetic coupler for the localized spins. A metastable high-spin state can be generated by photoexcitation and subsequent relaxation processes. It is further clarified in the biphenyl-based molecules that such spin alignment depends sensitively on the molecular geometry and the strength of the exchange interactions. Our study offers a theoretical basis for understanding photoinduced high-spin states observed in -conjugated molecular systems.

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“…Many theoretical works have been carried out to propose and understand the mechanism of spin alignment in molecular magnets 19,20,21,22,23,24,25,26,27,28,29,30 . By a weak electron-correlation approach, Mataga predicted that ferromagnetic spin alignment appears in several hypothetical hydrocarbons with π-conjugated electron systems due to the topological nature of molecular orbitals.…”

Section: 18mentioning

confidence: 99%

Theory of Doping Induced High-Spin in a Model of Polyene-based Molecular Magnets

2004

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Control of intramolecular spin alignment is studied theoretically in a model of polyene-based molecular magnets in which delocalized π electrons are coupled with localized radical spins. In a previous paper [Phys. Rev. Lett. 90 (2003) 207203], we have demonstrated that charge doping is an effective way to realize controllable high-spin in the π-conjugated molecular magnets. In this paper, we clarify the dependence of spin-alignment on the exchange interaction between the localized spin and π electron and the electron-electron interactions. The antiferromagnetic exchange interaction plays a role different from the ferromagnetic counterpart in doped molecules. To understand complex interplay of charge and spin degrees of freedom in the doped systems, we carry out a systematic study on the phase diagram of spin alignment in the parameter space. The mechanism of the spin alignment is discussed based on the spin densities of π electrons. The calculated results are consistent with experiments, providing a theoretical basis for the control of spin alignment.

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Band structure of nonclassical polymers

Cited by 75 publications

References 14 publications

Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands

Structure and properties of nonclassical polymers. V. On a class of nonalternant polymers with localized nonbonding bands

Theory of photoinduced high-spin states in organic molecules

Theory of Doping Induced High-Spin in a Model of Polyene-based Molecular Magnets

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