The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules

Boye, Ida M. I.; Hansen, Mia Harring; Mikkelsen, Kurt V.

doi:10.1039/c8cp03645d

Cited by 11 publications

(18 citation statements)

References 45 publications

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“…2) The other two distances are, respectively, 1.0 Å and 2.0 Å longer than the shortest distance. Previous investigations showed that the gold NP only has a minimal effect on the molecules for distances greater than 5 Å [40].…”

Section: Achmentioning

confidence: 98%

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Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle

Essenbæk

Hillers-Bendtsen

Mikkelsen

2022

AJACR

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We present linear optical absorptions of photo/thermochromic molecules interacting with a gold nanoparticle. The photo/thermochromic system is the dihydroazulene/vinylheptafulvene (DHA/VHF) system and our aim is to study the effects of the interaction between the gold nanoparticle and the molecular systems. We consider the changes of the one-photon excitations of the dihydroazulene/vinylheptafulvene system as we increase the interactions between the molecules and the nanoparticle by decreasing the distance between them. We utilize a quantum mechanical/molecular mechanical method for investigating the photo/thermochromic molecular system interacting with the gold nanoparticle. The photo/thermochromic molecules are described quantum mechanically using density functional theory whereas the gold nanoparticle is represented as gold atoms with atomic polarizabillities using molecular mechanics. We observed that the optical properties of the photo/thermochromic systems are affected by the presence of the nanoparticle and the changes depend strongly on the conformer of the molecular system along with the relative orientation and distance between the photo/thermochromic molecules and the nanoparticle.

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Section: Achmentioning

confidence: 98%

“…The main purpose of this investigation is to study how the absorption spectra change for DHA, s-cis-VHF and s-trans-VHF as the molecules interact with the gold NP [40][41][42].…”

Section: Introductionmentioning

confidence: 99%

Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle

Essenbæk

Hillers-Bendtsen

Mikkelsen

2022

AJACR

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“…The MM part of the system is the silver and copper nanoparticles that are modeled as hemispheres consisting of 70 atoms. This specific size of the nanoparticles is chosen to allow for a comparison to earlier work , with hemispherical gold nanoparticles of 70 atoms. The choice of coordination surface is an fcc(111) surface as this has formerly been shown to be a likely site of coordination for the molecules. , Furthermore, we consider only one cluster geometry and size as earlier studies ,, showed changes of less than 5% in the desired molecular property when changing the size and geometry of the nanoparticles.…”

Section: Computational Approachmentioning

confidence: 99%

Electric Properties of Photochromic Molecules Physisorbed on Silver and Copper Nanoparticles

2022

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This paper investigates the electric properties of the photochromic dihydroazulene/vinylheptafulvene system as it is physisorbed onto silver and copper nanoparticles. Our focus is on how the polarizability and hyperpolarizability of the dihydroazulene, s-cis-vinylheptafulvene, and s-trans-vinylheptafulvene molecules depend on molecular orientation with respect to the nanoparticles, the molecule–cluster separation, and the type of nanoparticle. The computational approach utilizes a combined quantum mechanical/molecular mechanical method in which the molecules are treated quantum mechanically while the nanoparticles are treated with a simpler classical method. The molecules are described with density functional theory. The electric properties are calculated using response theory utilizing the long-range-corrected functional CAM-B3LYP and the correlation consistent basis set aug-cc-pVDZ. The atoms of the nanoparticles are represented using atomic polarizabilities. The interactions between the nanoparticles and the molecular systems are calculated using a polarizable embedding scheme after which the molecular properties are calculated with time-dependent density functional theory. The results show that the electric properties are indeed affected by the presence of the nanoparticles. It is also clear that it is the hyperpolarizabilities that change the most while the polarizabilities are less affected. Furthermore, the influence of the nanoparticles on the molecules depends heavily on the relative molecular orientation with respect to the nanoparticles and molecular conformation. Finally, it is observed that a copper nanoparticle has a larger influence on the molecular systems than a silver nanoparticle.

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“…18 Furthermore, we found that the NPs can enhance both one and two photon absorption of these systems while also providing significant redshifts in the absorption and clear alterations in the electric properties. [19][20][21] Hence, the coupling of such NPs to the NBD/QC system could be used as catalyst for the thermal back reaction while also possible tuning optical properties for solar energy storage.…”

Section: Introductionmentioning

confidence: 99%

Optimization of the thermochemical properties of the norbornadiene/quadricyclane photochromic couple for solar energy storage using nanoparticles

Hillers-Bendtsen

Kjeldal

Høyer

et al. 2022

Phys. Chem. Chem. Phys.

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The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules

Cited by 11 publications

References 45 publications

Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle

Linear Optical Absorptions of Photo/Thermochromic Organic Molecules Interacting with a Gold Nanoparticle

Electric Properties of Photochromic Molecules Physisorbed on Silver and Copper Nanoparticles

Optimization of the thermochemical properties of the norbornadiene/quadricyclane photochromic couple for solar energy storage using nanoparticles

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