Electric field control of the optical properties in magnetic mixed-valence molecules

Palii, Andrew; Clemente‐Juan, Juan M.; Tsukerblat, Boris; Coronado, Eugenio

doi:10.1039/c4sc01056f

Cited by 25 publications

(27 citation statements)

References 34 publications

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“…Some examples can be recalled here, mainly to mention the molecular dimer systems. Among them molecular mixed-valence dimers [89][90][91][92][93][94] or κ-(BEDT-TTF) [95] focus particular attention and appear highly promising; however, also some non-molecular systems such as dimers on graphene surface [96] also attract the interest.…”

Section: Introductionmentioning

confidence: 99%

Hubbard pair cluster in the external fields. Studies of the polarization and susceptibility

Balcerzak

Szałowski

2018

Physica A: Statistical Mechanics and its Applications

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The electric and magnetic polarizations as well as the electric and magnetic susceptibilities of the Hubbard pair-cluster embedded in the external fields were studied by the exact method. Based on the grand canonical ensemble for open system, the numerical calculations were performed for the electron concentration corresponding to the half-filling case. It has been found that the electric and magnetic properties are strictly interrelated, what constitutes a manifestation of a magnetoelectric effect, and the detailed explanation of such behaviour was given. In particular, near the ground state where the transitions are induced by the external fields, discontinuous changes of the studied quantities have been found. They have been associated with the occurrence of the singlet-triplet transitions. An anomalous behaviour of the electric and magnetic polarizations as a function of the temperature, occurring below the critical magnetic field, was illustrated. In the presence of the competing electric and magnetic fields, the influence of Coulombic repulsion on the studied properties was discussed.

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Section: Introductionmentioning

confidence: 99%

Hubbard pair cluster in the external fields. Studies of the polarization and susceptibility

Balcerzak

Szałowski

2018

Physica A: Statistical Mechanics and its Applications

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“…Therefore, a deeper understanding on the electric response properties of molecular systems becomes highly desirable, not only from a basic science point of view, but especially also from a technological development perspective. In this scenario, one can highlight numerous of theoretical papers devoted to assess electric field induced changes on molecular properties, such as structural,vibrational, electronic state, optical, magnetic and electric …”

Section: Introductionmentioning

confidence: 99%

Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions

2018

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A detailed analysis of the electronic structure of the ground and first excited spin state of three diatomic molecules ( N2, BH and CO) under static applied electric field is performed at CCSD(T), DFT, MRCI and MRCI(Q) levels of theory. Our findings have revealed that by boosting the applied field one induces changes in the occupation numbers of molecular orbitals, giving rise to changes in the equilibrium geometry and in the HOMO-LUMO energy gap. Specifically, singlet to triplet spin transition can be induced by increasing the applied electric field beyond a critical value. Accordingly, affecting the accuracy of the widely used expression of energy expanded in Taylor series with respect to the applied electric field. © 2018 Wiley Periodicals, Inc.

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“…An external electric field (EEF) can modulate the nature and strength of intermolecular interactions, [1][2][3][4] affect the products of known chemical processes, [5][6][7][8][9] energies of the electronic states 10,11 and consequently response properties of molecules. [12][13][14][15] The EEF has been employed for molecular sensing 16,17 and recently for catalysis. [18][19][20] Carbon nanostructures, in particular graphene, 21 because of their polarizable extended p-systems are a fascinating class of materials whose properties can be influenced considerably by means of an EEF.…”

Section: Introductionmentioning

confidence: 99%

Solvent effects on ion–receptor interactions in the presence of an external electric field

Novák

Foroutan‐Nejad

Marek

2016

Phys. Chem. Chem. Phys.

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In this work we investigated the influence of an external electric field on the arrangement of the solvent shells around ions interacting with a carbon-based receptor. Our survey reveals that the mechanism of interaction between a monoatomic ion and a π-type ion receptor varies by the variation in the solvent polarity, the nature of the ion, and the strength of the external field. The characteristics of the ion-surface interaction in nonpolar solvents are similar to those observed in a vacuum. However, in water, we identified two mechanisms. Soft and polarizable ions preferentially interact with the π-receptor. In contrast, two bonded states were found for hard ions. A fully solvated ion, weakly interacting with the receptor at weak field, and a strong π-complex at the strong-field regime were identified. An abrupt variation in the potential energy surface (PES) associated with the rearrangement of the solvation shell on the surface of the receptor induced by an external field was observed both in implicit and explicit solvent environments. The electric field at which the solvation shell breaks is proportional to the hardness of the ion as has been suggested recently based on experimental observations.

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Electric field control of the optical properties in magnetic mixed-valence molecules

Abstract: In delocalized magnetic mixed-valence molecules the spin-crossover induced by an electric field may have a strong influence on their optical properties.

Cited by 25 publications

References 34 publications

Hubbard pair cluster in the external fields. Studies of the polarization and susceptibility

Hubbard pair cluster in the external fields. Studies of the polarization and susceptibility

Molecules under external electric field: On the changes in the electronic structure and validity limits of the theoretical predictions

Solvent effects on ion–receptor interactions in the presence of an external electric field

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