A Computational Characterization of CH4@C60

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F24%3A10480706" target="_blank" >RIV/00216208:11310/24:10480706 - isvavai.cz</a>

Výsledek na webu

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KTYgCli3oP" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=KTYgCli3oP</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/inorganics12030064" target="_blank" >10.3390/inorganics12030064</a>

Jazyk výsledku

angličtina

Název v původním jazyce

A Computational Characterization of CH4@C60

Popis výsledku v původním jazyce

The recently synthetically prepared endohedral CH4@C(60) was characterized here using calculations-namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, namely by the DFT M06-2X functional and MP2, as well as B2PLYPD advanced correlated, treatments with the standard 6-31++G** and 6-311++G** basis sets, corrected for the basis set superposition error evaluated using the approximative Boys-Bernardi counterpoise method. The symmetry of the endohedral obtained in the geometry optimizations was tetrahedral T. The energetics of CH4 encapsulation into C(60) was attractive (i.e., with a negative encapsulation-energy term), producing a substantial energy gain of -13.94 kcal/mol at the most advanced computational level, B2PLYPD/6-311++G**. The encapsulation equilibrium constants for CH4@C(60) were somewhat higher than previously found with the CO@C(60) system. For example at 500 K, the encapsulation equilibrium constant for CH4@C(60) had a value one order of magnitude larger than for CO@C(60). The encapsulation thermodynamic characteristics suggest that high-pressure and high-temperature synthesis could in principle also be possible for CH4@C(60).

Název v anglickém jazyce

A Computational Characterization of CH4@C60

Popis výsledku anglicky

The recently synthetically prepared endohedral CH4@C(60) was characterized here using calculations-namely its structure, energetics, thermodynamics, and vibrational spectrum. The calculations were carried out with DFT (density-functional theory) methods, namely by the DFT M06-2X functional and MP2, as well as B2PLYPD advanced correlated, treatments with the standard 6-31++G** and 6-311++G** basis sets, corrected for the basis set superposition error evaluated using the approximative Boys-Bernardi counterpoise method. The symmetry of the endohedral obtained in the geometry optimizations was tetrahedral T. The energetics of CH4 encapsulation into C(60) was attractive (i.e., with a negative encapsulation-energy term), producing a substantial energy gain of -13.94 kcal/mol at the most advanced computational level, B2PLYPD/6-311++G**. The encapsulation equilibrium constants for CH4@C(60) were somewhat higher than previously found with the CO@C(60) system. For example at 500 K, the encapsulation equilibrium constant for CH4@C(60) had a value one order of magnitude larger than for CO@C(60). The encapsulation thermodynamic characteristics suggest that high-pressure and high-temperature synthesis could in principle also be possible for CH4@C(60).

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

2024

Kód důvěrnosti údajů

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

Název periodika

Inorganics

ISSN

2304-6740

e-ISSN

2304-6740

Svazek periodika

12

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

12

Strana od-do

64

Kód UT WoS článku

001193460900001

EID výsledku v databázi Scopus

2-s2.0-85188957693