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小汞团簇中压力诱导相变的光吸收标记。以汞为例的案例研究。

Photoabsorption markers of pressure-induced phase changes in small mercury clusters. A case study on Hg.

作者信息

Šarmanová Martina, Vítek Aleš, Ćosić Rajko, Kalus René

机构信息

IT4Innovations, VŠB-Technical University of Ostrava 17. listopadu 2172/15 708 00 Ostrava-Poruba Czech Republic

Olga Havlová Grammar School Marie Majerové 1691 708 00 Ostrava-Poruba Czech Republic.

出版信息

RSC Adv. 2019 Nov 14;9(64):37258-37266. doi: 10.1039/c9ra08000g. eCollection 2019 Nov 13.

DOI:10.1039/c9ra08000g
PMID:35542259
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9075602/
Abstract

Photoabsorption spectra of Hg have been calculated at various cluster temperatures and external pressures. A diatomics-in-molecules method has been used to model cluster electronic structure and classical isothermal-isobaric Monte Carlo simulations have been employed for sampling representative cluster configurations. Contributions of different structural isomers of the Hg cluster have been analyzed and related to structural transitions in the cluster, particularly those induced by an increased pressure.

摘要

已计算出汞在不同团簇温度和外部压力下的光吸收光谱。采用分子中的双原子方法对团簇电子结构进行建模，并采用经典等温等压蒙特卡罗模拟对具有代表性的团簇构型进行采样。分析了汞团簇不同结构异构体的贡献，并将其与团簇中的结构转变相关联，特别是由压力增加引起的结构转变。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/52e0021b1570/c9ra08000g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/948066afca4b/c9ra08000g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/97f6dde4ab8a/c9ra08000g-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/cf7ddc17cc53/c9ra08000g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/ca51b1377e51/c9ra08000g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/52e0021b1570/c9ra08000g-f5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/948066afca4b/c9ra08000g-f1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/97f6dde4ab8a/c9ra08000g-f2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/cf7ddc17cc53/c9ra08000g-f3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/ca51b1377e51/c9ra08000g-f4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ee3/9075602/52e0021b1570/c9ra08000g-f5.jpg

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Phys Chem Chem Phys. 2017 Jun 14;19(23):15484-15502. doi: 10.1039/c7cp02240a.
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Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters.
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4
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Phys Chem Chem Phys. 2015 Apr 14;17(14):8792-801. doi: 10.1039/c4cp04862h. Epub 2015 Mar 6.
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