From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
—
OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/GA24-10982S" target="_blank" >GA24-10982S: Electrolyte-to-metal transition in the liquid phase: interplay between conductivity and reactivity of alkali-metal ammonia and amine solutions</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chemical Physics
ISSN
0021-9606
e-ISSN
1089-7690
Volume of the periodical
161
Issue of the periodical within the volume
14
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
144302
UT code for WoS article
001331094500023
EID of the result in the Scopus database
2-s2.0-85205784446