Structural and optical properties of Be, Mg and Ca nanorods and nanodisks

文献情報

出版日 2021-01-07

DOI 10.1039/D0CP05780K

インパクトファクター 3.676

著者

A. G. Chronis, F. I. Michos, C. S. Garoufalis, M. M. Sigalas

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要旨

Nanorods and nanodisks of Be, Mg, and Ca with different shapes and sizes have been theoretically studied. Stable structures have been identified and their electronic and optical properties have been thoroughly examined by means of Density Functional Theory (DFT), Time Dependent DFT (TDDFT) and Real Time TDDFT (RT-TDDFT) calculations. The derived properties and trends are systematically compared to the corresponding ones of 0D structures revealing the effect of size and dimensionality. On top of that, the possible emergence of plasmonic behavior for intense resonance peaks of larger nanoparticles is also examined with the help of suitable transition contribution maps (TCM) and induced density isosurface plots.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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.