Snowballs, quantum solvation and coordination: lead ions inside small helium droplets

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023524" target="_blank" >RIV/60461373:22340/10:00023524 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Snowballs, quantum solvation and coordination: lead ions inside small helium droplets

Popis výsledku v původním jazyce

Ab initio calculations are used to construct an analytical many-body potential for Pb2+ He-n and Pb+ He-n clusters which accounts for non pairwise additive interactions. The potential surface reproduces the global minima for cluster sizes ranging from n= 1 to n = 16 obtained from explicit ab initio calculations and found in a previous search for ultrahigh coordination numbers. Ground state energies and structures obtained by accurate diffusion quantum Monte Carlo calculations are used to investigate ifquantum effects qualitatively affect the formation of coordination shells. For Pb2+ doped clusters a first solvation shell is closed at n = 12 and gradually softened by additional helium atoms which start to form a distinct second shell only at n = 16.Spin-orbit coupling profoundly influences the structure of Pb+ He-n clusters and causes a gradual structural evolution without pronounced solvation shells.

Název v anglickém jazyce

Snowballs, quantum solvation and coordination: lead ions inside small helium droplets

Popis výsledku anglicky

Ab initio calculations are used to construct an analytical many-body potential for Pb2+ He-n and Pb+ He-n clusters which accounts for non pairwise additive interactions. The potential surface reproduces the global minima for cluster sizes ranging from n= 1 to n = 16 obtained from explicit ab initio calculations and found in a previous search for ultrahigh coordination numbers. Ground state energies and structures obtained by accurate diffusion quantum Monte Carlo calculations are used to investigate ifquantum effects qualitatively affect the formation of coordination shells. For Pb2+ doped clusters a first solvation shell is closed at n = 12 and gradually softened by additional helium atoms which start to form a distinct second shell only at n = 16.Spin-orbit coupling profoundly influences the structure of Pb+ He-n clusters and causes a gradual structural evolution without pronounced solvation shells.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

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Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2010

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Svazek periodika

12

Číslo periodika v rámci svazku

5

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

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Kód UT WoS článku

000273863300015

EID výsledku v databázi Scopus

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