The influence of nanoparticles on the polarizabilities and hyperpolarizabilities of photochromic molecules
Literature Information
We consider how nanoparticles affect molecular photoswitches and our focus is on how the polarizabilities and hyperpolarizabilities of the dihydroazulene/vinylheptafulvene system changes, when the compounds interact with gold nanoparticles. We have utilized a combined quantum mechanical/molecular mechanical approach, where the photochromic molecule is described by time-dependent density functional theory using the long-range-corrected CAM-B3LYP functional and the correlation consistent aug-cc-pVDZ basis-set. The nanoparticles are described by gold atoms having an atomic polarizability. The calculations showed that the polarizabilities of the photochromic molecules are affected by the gold nanoparticles, but the hyperpolarizabilities change significantly as the interactions between the nanoparticles and the photochromic molecules are increased.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














