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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10134037%21RIV14-GA0-11310___
rdf:type
n10:Vysledek skos:Concept
rdfs:seeAlso
http://dx.doi.org/10.1002/qua.24061
dcterms:description
Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagonpentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible. Density functional theory (DFT) calculations are reported for Eu@C74, where the considered C74 cage is either the IPR (isolated pentagon rule) species or two cages with a pentagonpentagon junction. Their relative thermodynamic production yields are evaluated using the DFT calculated terms and it is shown that the IPR-based Eu@C74 endohedral prevails at relevant temperatures in agreement with observation, however, isolation of a minor isomer should be possible.
dcterms:title
Stability Calculations for Eu@C74 Isomers Stability Calculations for Eu@C74 Isomers
skos:prefLabel
Stability Calculations for Eu@C74 Isomers Stability Calculations for Eu@C74 Isomers
skos:notation
RIV/00216208:11310/13:10134037!RIV14-GA0-11310___
n10:predkladatel
n11:orjk%3A11310
n3:aktivita
n6:Z n6:P n6:I
n3:aktivity
I, P(GAP208/10/0179), Z(MSM0021620857)
n3:cisloPeriodika
5
n3:dodaniDat
n13:2014
n3:domaciTvurceVysledku
n15:3305406
n3:druhVysledku
n20:J
n3:duvernostUdaju
n9:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
107377
n3:idVysledku
RIV/00216208:11310/13:10134037
n3:jazykVysledku
n17:eng
n3:klicovaSlova
nanoscience; Gibbs-energy evaluations; optimized syntheses; stability islands; DFT computations; lanthanoid encapsulations; C74 endohedrals; metallofullerenes
n3:klicoveSlovo
n12:Gibbs-energy%20evaluations n12:DFT%20computations n12:metallofullerenes n12:nanoscience n12:optimized%20syntheses n12:stability%20islands n12:C74%20endohedrals n12:lanthanoid%20encapsulations
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[FD1DC6B144C1]
n3:nazevZdroje
International Journal of Quantum Chemistry
n3:obor
n18:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:projekt
n21:GAP208%2F10%2F0179
n3:rokUplatneniVysledku
n13:2013
n3:svazekPeriodika
113
n3:tvurceVysledku
Adamowicz, Ludwik Uhlík, Filip Slanina, Zdeněk Nagase, Shigeru Lee, Shyi-Long
n3:wos
000314216800016
n3:zamer
n22:MSM0021620857
s:issn
0020-7608
s:numberOfPages
5
n14:doi
10.1002/qua.24061
n19:organizacniJednotka
11310