Raman shift, Néel temperature, and optical band gap of NiO nanoparticles
Literature Information
Bai Pan, Xianshang Meng, Yidong Xia, Haiming Lu, Hui Li
With structural miniaturization down to the nanoscale, some detectable parameters of materials no longer remain constant. For NiO nanoparticles example, Raman shift and Néel temperature increase while optical band gap decreases with increasing the nanoparticle size. Herein, we developed the analytic models to describe the size dependence of these above-mentioned seemingly uncorrelated parameters for NiO nanoparticles, based on the average coordination number-dependent cohesive energy model. Consistency between our theoretical predictions and the corresponding experimental results not only verified the accuracy of our developed models but also provided insight into the essentiality of cohesive energy in describing the effect of size on the materials properties of NiO nanoparticles.
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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.
![(2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure (2E)-4-[(1R,2S,8R,19S,21R)-14-Hydroxy-11-isopropenyl-8,23,23-trimethyl-5-(3-methyl-2-buten-1-yl)-16,20-dioxo-3,7,22-trioxaheptacyclo[17.4.1.1~8,12~.0~2,17~.0~2,21~.0~4,15~.0~6,13~]pentacosa-4(15),5,13
,17-tetraen-21-yl]-2-methyl-2-butenoic acid structure](https://static.chemtradehub.com/structs/173/173867-04-4-d2d3.webp)

![4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure 4-[(2,4-Dihydroxyphenyl)diazenyl]-5-hydroxy-2,7-naphthalenedisulfonic acid structure](https://static.chemtradehub.com/structs/362/3627-01-8-79ac.webp)

