TY - JOUR

T1 - The influence of silver and copper nanoparticles on the optical properties of photochromic molecules

AU - Kjeldal, F. Ø.

AU - Hillers-Bendtsen, Andreas Erbs

AU - Mikkelsen, Kurt Valentin

PY - 2023

Y1 - 2023

N2 - The focus of this paper is on the optical properties, in particular the vertical excitations and two-photon excitations, of the 3-amino-substituted dihydroazulene/vinylheptafulvene system and how they change when the sys- tem is physisorbed onto a nanoparticle. Di- hydroazulene, s-cis-vinylheptafulvene and s-trans-vinylheptafulvene were orientated in different ways and at different distances to silver and copper nanoparticles to see how this would affect the optical properties. A combined quantum mechanical/ molecular mechanical method was used for these calculations with the molecules being treated quantum mechanically, specifically using linear and quadratic response theory within time-dependent density functional theory, while the nanoparticles were treated classically, each being assigned a static polarizability for each atom of the nanoparticles. The calculations were carried out using the polarizable embedding scheme, along with the long-range corrected functional, CAM-B3LYP and the augmented correlation con- sistent basis set, aug-cc-pVDZ. It was found that the nanoparticles affected the molecules differently, with the copper nanoparticle generally influencing the optical properties the most. It was found that the relative orientation of the different molecules had a very large impact on the effect of the nanoparticles. It was also found that in general, the dihydroazulene was affected the least by both nanoparticles and s-transvinylheptafulvene was affected the most.

AB - The focus of this paper is on the optical properties, in particular the vertical excitations and two-photon excitations, of the 3-amino-substituted dihydroazulene/vinylheptafulvene system and how they change when the sys- tem is physisorbed onto a nanoparticle. Di- hydroazulene, s-cis-vinylheptafulvene and s-trans-vinylheptafulvene were orientated in different ways and at different distances to silver and copper nanoparticles to see how this would affect the optical properties. A combined quantum mechanical/ molecular mechanical method was used for these calculations with the molecules being treated quantum mechanically, specifically using linear and quadratic response theory within time-dependent density functional theory, while the nanoparticles were treated classically, each being assigned a static polarizability for each atom of the nanoparticles. The calculations were carried out using the polarizable embedding scheme, along with the long-range corrected functional, CAM-B3LYP and the augmented correlation con- sistent basis set, aug-cc-pVDZ. It was found that the nanoparticles affected the molecules differently, with the copper nanoparticle generally influencing the optical properties the most. It was found that the relative orientation of the different molecules had a very large impact on the effect of the nanoparticles. It was also found that in general, the dihydroazulene was affected the least by both nanoparticles and s-transvinylheptafulvene was affected the most.

M3 - Journal article

VL - 2

JO - Nanosci Nanotechnol

JF - Nanosci Nanotechnol

M1 - 1018

ER -