Theoretical investigations of the chemical bonding in MM'O-2 clusters (M, M' = Be, Mg, Ca).

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F18%3A00507047" target="_blank" >RIV/67985858:_____/18:00507047 - isvavai.cz</a>

Výsledek na webu

<a href="http://hdl.handle.net/11104/0298141" target="_blank" >http://hdl.handle.net/11104/0298141</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00894-018-3764-y" target="_blank" >10.1007/s00894-018-3764-y</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Theoretical investigations of the chemical bonding in MM'O-2 clusters (M, M' = Be, Mg, Ca).

Popis výsledku v původním jazyce

Motivated by the known stability of the somewhat unusual Be2O2 rhombus, which features a short Be-Be distance but no direct metal-metal bonding, we investigate the nature of the bonding interactions in the analogous clusters MM'O-2 (M, M' = Be, Mg, Ca). CCSD/cc-pVTZ and CCSD(T)/cc-pVQZ calculations, amongst others, are used to determine optimized geometries and the dissociation energies for splitting the MM'O-2 clusters into metal oxide monomers. The primary tools used to investigate the chemical bonding are the analysis of domain-averaged Fermi holes, including the generation of localized natural orbitals, and the calculation of appropriate two- and three-center bond indices. Insights emerging from these various analyses concur with earlier studies of M2O2 rhombic clusters in that direct metal-metal bonding was not observed in the MM'O-2 rings whereas weak three-center (3c) bonding was detected in the MOM' moieties. In general terms, these mixed MM'O-2 clusters exhibit features that are intermediate between those of M2O2 and M'O-2(2), and the differences between the M and M' atoms appear to have little impact on the overall degree of 3c MOM' bonding.

Název v anglickém jazyce

Theoretical investigations of the chemical bonding in MM'O-2 clusters (M, M' = Be, Mg, Ca).

Popis výsledku anglicky

Motivated by the known stability of the somewhat unusual Be2O2 rhombus, which features a short Be-Be distance but no direct metal-metal bonding, we investigate the nature of the bonding interactions in the analogous clusters MM'O-2 (M, M' = Be, Mg, Ca). CCSD/cc-pVTZ and CCSD(T)/cc-pVQZ calculations, amongst others, are used to determine optimized geometries and the dissociation energies for splitting the MM'O-2 clusters into metal oxide monomers. The primary tools used to investigate the chemical bonding are the analysis of domain-averaged Fermi holes, including the generation of localized natural orbitals, and the calculation of appropriate two- and three-center bond indices. Insights emerging from these various analyses concur with earlier studies of M2O2 rhombic clusters in that direct metal-metal bonding was not observed in the MM'O-2 rings whereas weak three-center (3c) bonding was detected in the MOM' moieties. In general terms, these mixed MM'O-2 clusters exhibit features that are intermediate between those of M2O2 and M'O-2(2), and the differences between the M and M' atoms appear to have little impact on the overall degree of 3c MOM' bonding.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Modeling

ISSN

1610-2940

e-ISSN

—

Svazek periodika

24

Číslo periodika v rámci svazku

9

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

8

Strana od-do

226

Kód UT WoS článku

000441215300001

EID výsledku v databázi Scopus

2-s2.0-85051243286