Quantum-Chemical Modeling of Two Er3N@C80 Isomers

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F23%3A10470953" target="_blank" >RIV/00216208:11310/23:10470953 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ITedKzJLUq" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=ITedKzJLUq</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1149/2162-8777/acf1ca" target="_blank" >10.1149/2162-8777/acf1ca</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantum-Chemical Modeling of Two Er3N@C80 Isomers

Popis výsledku v původním jazyce

Computations of the molecular parameters and relative populations are reported for the two isomers of Er(3)N@C(80) experimentally known, i.e. produced by encapsulation into the isolated-pentagon-rule (IPR) C(80) cages with I(h) and D(5h) symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. However, the inter-isomeric energetics is further refined with the B2PLYP method which places the D(5h) endohedral higher in the potential energy by 18.8 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment agree with the observation that Er(3)N@I(h) (7)-C(80) represents the major isomer. The calculations also suggest some similarity between Er(3)N@C(80) and Lu(3)N@C(80) so that Er(3)N@C(80) could possibly also produce a useful nanowire, like recently found with Lu(3)N@C(80) and its interesting electrical-conductivity and switching behavior.

Název v anglickém jazyce

Quantum-Chemical Modeling of Two Er3N@C80 Isomers

Popis výsledku anglicky

Computations of the molecular parameters and relative populations are reported for the two isomers of Er(3)N@C(80) experimentally known, i.e. produced by encapsulation into the isolated-pentagon-rule (IPR) C(80) cages with I(h) and D(5h) symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. However, the inter-isomeric energetics is further refined with the B2PLYP method which places the D(5h) endohedral higher in the potential energy by 18.8 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment agree with the observation that Er(3)N@I(h) (7)-C(80) represents the major isomer. The calculations also suggest some similarity between Er(3)N@C(80) and Lu(3)N@C(80) so that Er(3)N@C(80) could possibly also produce a useful nanowire, like recently found with Lu(3)N@C(80) and its interesting electrical-conductivity and switching behavior.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/EF15_003%2F0000417" target="_blank" >EF15_003/0000417: Centrum pro cílenou syntézu a aplikace perspektivních materiálů</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2023

Kód důvěrnosti údajů

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

Název periodika

ECS Journal of Solid State Science and Technology

ISSN

2162-8769

e-ISSN

2162-8777

Svazek periodika

12

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

091004

Kód UT WoS článku

001063057200001

EID výsledku v databázi Scopus

2-s2.0-85171023146