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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F13%3A10159097%21RIV14-MSM-11310___
rdf:type
skos:Concept n20:Vysledek
rdfs:seeAlso
http://onlinelibrary.wiley.com/doi/10.1002/pssb.201300067/abstract
dcterms:description
Electronic and molecular structure calculations of 51 selected Yb@C84 isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperature range 1500-2000K relevant for the conventional electric-arc preparation technique, the prevailing isomers are identified and compared with the available experimental observations. An assignment of the experimentally unidentified one is also suggested. Electronic and molecular structure calculations of 51 selected Yb@C84 isomers are presented. The obtained energies and structural parameters are used for calculation of the temperature dependence of Gibbs energies and the equilibrium composition of the isomeric mixture. Applied to the temperature range 1500-2000K relevant for the conventional electric-arc preparation technique, the prevailing isomers are identified and compared with the available experimental observations. An assignment of the experimentally unidentified one is also suggested.
dcterms:title
Predicting stabilities of endohedral metallofullerenes Yb@C84 Predicting stabilities of endohedral metallofullerenes Yb@C84
skos:prefLabel
Predicting stabilities of endohedral metallofullerenes Yb@C84 Predicting stabilities of endohedral metallofullerenes Yb@C84
skos:notation
RIV/00216208:11310/13:10159097!RIV14-MSM-11310___
n20:predkladatel
n21:orjk%3A11310
n3:aktivita
n5:I n5:Z
n3:aktivity
I, Z(MSM0021620857)
n3:cisloPeriodika
12
n3:dodaniDat
n6:2014
n3:domaciTvurceVysledku
n14:3305406
n3:druhVysledku
n4:J
n3:duvernostUdaju
n12:S
n3:entitaPredkladatele
n18:predkladatel
n3:idSjednocenehoVysledku
98563
n3:idVysledku
RIV/00216208:11310/13:10159097
n3:jazykVysledku
n19:eng
n3:klicovaSlova
metallofullerenes; isomers; fullerenes; endohedrals
n3:klicoveSlovo
n7:isomers n7:metallofullerenes n7:endohedrals n7:fullerenes
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[4D97EE895F67]
n3:nazevZdroje
Physica Status Solidi (B): Basic Research
n3:obor
n10:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
5
n3:rokUplatneniVysledku
n6:2013
n3:svazekPeriodika
250
n3:tvurceVysledku
Lee, S.-L. Akasaka, T. Nagase, S. Uhlík, Filip Slanina, Zdeněk
n3:wos
000328325900039
n3:zamer
n8:MSM0021620857
s:issn
0370-1972
s:numberOfPages
2
n17:doi
10.1002/pssb.201300067
n15:organizacniJednotka
11310