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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F11%3A10105634%21RIV12-GA0-11310___
rdf:type
n8:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1007/s00214-011-1051-4
dcterms:description
The paper reports computations for a newly observed class of the mixed, sulfur-containing X(2)S@C(82) metallofullerenes, namely for X = Sc and Y, based on encapsulation into the C (s) and C(3v) C(82) isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields. The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence. The computations predict that Sc(2)S@C(82) should be produced in considerably larger amounts than Y(2)S@C(82) which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y. The paper reports computations for a newly observed class of the mixed, sulfur-containing X(2)S@C(82) metallofullerenes, namely for X = Sc and Y, based on encapsulation into the C (s) and C(3v) C(82) isolated pentagon rule cages. Their structural, vibrational, and energetic characteristics from the density-functional-theory calculations with the standard 6-31G* and LanL2DZ basis sets are used for the evaluations of the relative production yields. The encapsulation Gibbs energy terms from the partition functions combined with the observed saturated metal pressures are employed. A model scheme is used dealing with the XS template gas-phase presence. The computations predict that Sc(2)S@C(82) should be produced in considerably larger amounts than Y(2)S@C(82) which is in agreement with available observations. The yield order originates in the fact that both energetics and saturated metal pressure favor Sc over Y.
dcterms:title
Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82)
skos:prefLabel
Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82) Calculated relative yields for Sc(2)S@C(82) and Y(2)S@C(82)
skos:notation
RIV/00216208:11310/11:10105634!RIV12-GA0-11310___
n8:predkladatel
n19:orjk%3A11310
n4:aktivita
n17:Z n17:P
n4:aktivity
P(GAP208/10/0179), Z(MSM0021620857)
n4:cisloPeriodika
2-3
n4:dodaniDat
n5:2012
n4:domaciTvurceVysledku
n11:3305406
n4:druhVysledku
n22:J
n4:duvernostUdaju
n16:S
n4:entitaPredkladatele
n10:predkladatel
n4:idSjednocenehoVysledku
189007
n4:idVysledku
RIV/00216208:11310/11:10105634
n4:jazykVysledku
n21:eng
n4:klicovaSlova
Carbon nanostructures; Optimized syntheses; Computed cluster stabilities; Quantum-chemical Gibbs energy evaluations; Hetero-metallofullerenes
n4:klicoveSlovo
n6:Carbon%20nanostructures n6:Hetero-metallofullerenes n6:Optimized%20syntheses n6:Computed%20cluster%20stabilities n6:Quantum-chemical%20Gibbs%20energy%20evaluations
n4:kodStatuVydavatele
DE - Spolková republika Německo
n4:kontrolniKodProRIV
[21F960569CCB]
n4:nazevZdroje
Theoretical Chemistry Accounts
n4:obor
n7:CF
n4:pocetDomacichTvurcuVysledku
1
n4:pocetTvurcuVysledku
6
n4:projekt
n18:GAP208%2F10%2F0179
n4:rokUplatneniVysledku
n5:2011
n4:svazekPeriodika
130
n4:tvurceVysledku
Mizorogi, Naomi Adamowicz, Ludwik Lee, Shyi-Long Slanina, Zdeněk Uhlík, Filip Akasaka, Takeshi
n4:wos
000297361200042
n4:zamer
n14:MSM0021620857
s:issn
1432-881X
s:numberOfPages
6
n20:doi
10.1007/s00214-011-1051-4
n15:organizacniJednotka
11310