From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F24%3A00599749" target="_blank" >RIV/61388963:_____/24:00599749 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1063/5.0224249" target="_blank" >https://doi.org/10.1063/5.0224249</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1063/5.0224249" target="_blank" >10.1063/5.0224249</a>

Jazyk výsledku

angličtina

Název v původním jazyce

From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Popis výsledku v původním jazyce

Ab initio molecular dynamics simulations of negatively charged clusters of 2-48 ammonia molecules were performed to elucidate the electronic stability of the excess electron as a function of cluster size. We show that while the electronic stability of finite temperature clusters increases with cluster size, as few as 5-7 ammonia molecules can bind an excess electron, reaching a vertical binding energy slightly less than half of the bulk value for the largest system studied. These results, which are in agreement with previous studies wherever available, allowed us to analyze the excess electron binding patterns in terms of its radius of gyration and shape anisotropy and provide a qualitative interpretation based on a particle-in-a-spherical-well model.

Název v anglickém jazyce

From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron

Popis výsledku anglicky

Ab initio molecular dynamics simulations of negatively charged clusters of 2-48 ammonia molecules were performed to elucidate the electronic stability of the excess electron as a function of cluster size. We show that while the electronic stability of finite temperature clusters increases with cluster size, as few as 5-7 ammonia molecules can bind an excess electron, reaching a vertical binding energy slightly less than half of the bulk value for the largest system studied. These results, which are in agreement with previous studies wherever available, allowed us to analyze the excess electron binding patterns in terms of its radius of gyration and shape anisotropy and provide a qualitative interpretation based on a particle-in-a-spherical-well model.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/GA24-10982S" target="_blank" >GA24-10982S: Fázový přechod elektrolytu na kov v kapalné fázi: interakce mezi vodivostí a reaktivitou roztoků amoniaku a aminů alkalických kovů</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

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

Název periodika

Journal of Chemical Physics

ISSN

0021-9606

e-ISSN

1089-7690

Svazek periodika

161

Číslo periodika v rámci svazku

14

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

8

Strana od-do

144302

Kód UT WoS článku

001331094500023

EID výsledku v databázi Scopus

2-s2.0-85205784446