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Statements

Subject Item
n2:RIV%2F00216208%3A11310%2F11%3A10089827%21RIV12-GA0-11310___
rdf:type
n5:Vysledek skos:Concept
dcterms:description
This article reports computations for Al@C82, Sc@C82, Y@C82, and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized. This article reports computations for Al@C82, Sc@C82, Y@C82, and La@C82 based on encapsulation into the IPR (isolated pentagon rule) C2v C82 cage. Their structural and bonding features are also used for evaluations of the relative production yields, employing the encapsulation Gibbs-energy terms and saturated metal pressures. The results can be well related to the ionization potentials of the free metal atoms and thus also rationalized.
dcterms:title
Computed Stabilities in Metallofullerene Series: Al@C-82, Sc@C-82, Y@C-82, and La@C-82 Computed Stabilities in Metallofullerene Series: Al@C-82, Sc@C-82, Y@C-82, and La@C-82
skos:prefLabel
Computed Stabilities in Metallofullerene Series: Al@C-82, Sc@C-82, Y@C-82, and La@C-82 Computed Stabilities in Metallofullerene Series: Al@C-82, Sc@C-82, Y@C-82, and La@C-82
skos:notation
RIV/00216208:11310/11:10089827!RIV12-GA0-11310___
n5:predkladatel
n13:orjk%3A11310
n3:aktivita
n17:P n17:Z
n3:aktivity
P(GAP208/10/0179), Z(MSM0021620857)
n3:cisloPeriodika
11
n3:dodaniDat
n4:2012
n3:domaciTvurceVysledku
n12:3305406
n3:druhVysledku
n11:J
n3:duvernostUdaju
n21:S
n3:entitaPredkladatele
n16:predkladatel
n3:idSjednocenehoVysledku
191524
n3:idVysledku
RIV/00216208:11310/11:10089827
n3:jazykVysledku
n9:eng
n3:klicovaSlova
molecular electronics; nanocarbons; ionization potentials; encapsulation energetics; metallofullerenes
n3:klicoveSlovo
n6:molecular%20electronics n6:metallofullerenes n6:encapsulation%20energetics n6:ionization%20potentials n6:nanocarbons
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[F62719EB7D6E]
n3:nazevZdroje
International Journal of Quantum Chemistry
n3:obor
n19:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n7:GAP208%2F10%2F0179
n3:rokUplatneniVysledku
n4:2011
n3:svazekPeriodika
111
n3:tvurceVysledku
Uhlík, Filip Akasaka, Takeshi Nagase, Shigeru Slanina, Zdeněk Adamowicz, Ludwig Lee, S-L
n3:wos
000290456800027
n3:zamer
n20:MSM0021620857
s:issn
0020-7608
s:numberOfPages
7
n18:doi
10.1002/qua.22808
n10:organizacniJednotka
11310