Time‐Dependent Density Functional Theory for Excited‐State Calculations

Yam, Chi Yung

doi:10.1002/9783527813599.ch26

Cited by 3 publications

References 34 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Zhu,

Kang,

Liao

et al. 2024

Sci Rep

View full text Add to dashboard Cite

Structure, stability, electronic structure, spectroscopy and chemical bonding properties of a fluorine atom doped gas-phase small to medium-sized magnesium clusters, FMg n (n = 2–20), systematically investigated by CALYPSO software together with density functional theory (DFT). Structural calculations showed that FMg n has a structural diversity which is rarely reported in other magnesium-based clusters before. F atoms were always located in the outer layer of the Mg n host clusters and only two or three Mg atoms surround it. FMg 18 was revealed to be supposed to have robust relative stability. Charge transfer and density of states were calculated for analyzing the electronic structure characteristics. Theoretical calculations of IR, Raman and UV–Vis spectra were computed to provide data guidelines for future experimental observations. Finally, the F–Mg and Mg–Mg chemical bonds of the FMg n clusters were analyzed, including the critical bonding points (BCPs) of Laplacian of electron density (Δρ), electron localization function (ELF) and interaction region indicator (IRI). The kind and strength of chemical bonds reveal the mechanism by which the F atom was rapidly stabilized by Mg n (n = 2–20) host clusters.

show abstract

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Zhu,

Kang,

Liao

et al. 2024

Sci Rep

View full text Add to dashboard Cite

show abstract

Density functional theory-based study on the structural, electronic and spectral properties of gas-phase PbMg _{n
⁻} ( n = 2–12) clusters

Jiang,

Zhang,

Kong

et al. 2024

R. Soc. Open Sci.

View full text Add to dashboard Cite

Gas-phase PbMg n − ( n = 2–12) cluster structures were globally searched on their potential energy surfaces by means of the CALYPSO prediction software. Structural optimization and calculations of properties such as relative energy and electronic structure were then carried out by density functional theory for each size of low energy isomer. The structural, relative stability, natural charge population, natural electronic configuration and distribution of the strongest peaks of the infrared and Raman spectra of the low energy isomers of PbMg n − ( n = 2–12) clusters were systematically investigated in the present work. It was shown that the PbMg 7 − cluster ground state isomer exhibits the highest stability, for which special electronic excitation and chemical bonding analyses were performed. It is reasonable to believe that this work enriches the structural, spectroscopic and other data of magnesium-based clusters and provides some theoretical basis for possible future experimental syntheses.

show abstract

The Fascinating C16 and C24 Nanocycles: Potential Stars Beyond the C18 Nanoring Cluster

Zhu

Liu

Deng

et al. 2023

Preprint

View full text Add to dashboard Cite

Time‐Dependent Density Functional Theory for Excited‐State Calculations

Cited by 3 publications

References 34 publications

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Density functional theory-based study on the structural, electronic and spectral properties of gas-phase PbMg _{n
⁻} ( n = 2–12) clusters

The Fascinating C16 and C24 Nanocycles: Potential Stars Beyond the C18 Nanoring Cluster

Contact Info

Product

Resources

About

Time‐Dependent Density Functional Theory for Excited‐State Calculations

Cited by 3 publications

References 34 publications

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Structural and spectral properties of Gas-phase FMgn (n = 2–20) clusters based on DFT

Density functional theory-based study on the structural, electronic and spectral properties of gas-phase PbMg n − ( n = 2–12) clusters

The Fascinating C16 and C24 Nanocycles: Potential Stars Beyond the C18 Nanoring Cluster

Contact Info

Product

Resources

About

Density functional theory-based study on the structural, electronic and spectral properties of gas-phase PbMg _{n
⁻} ( n = 2–12) clusters