Abstract
Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 17-21 |
| Number of pages | 5 |
| Journal | Molecular Simulation |
| Volume | 34 |
| Issue number | 1 |
| DOIs | |
| State | Published - Jan 2008 |
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Keywords
- Carbon-based nanotechnology
- Gibbs-energy evaluations
- Metallofullerenes
- Optimized syntheses
- Saturated metal vapors
- Stability islands
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Computational screening of metallofullerenes for nanoscience : Sr@C74. / Slanina, Zdeněk; Uhlík, Filip; Lee, Shyi Long; Adamowicz, Ludwik; Nagase, Shigeru.
In: Molecular Simulation, Vol. 34, No. 1, 01.2008, p. 17-21.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Computational screening of metallofullerenes for nanoscience
T2 - Sr@C74
AU - Slanina, Zdeněk
AU - Uhlík, Filip
AU - Lee, Shyi Long
AU - Adamowicz, Ludwik
AU - Nagase, Shigeru
PY - 2008/1
Y1 - 2008/1
N2 - Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.
AB - Density-functional theory calculations are presented for Sr@C74 where C74 is either the isolated pentagon rule (IPR) cage or two cages with a pentagon-pentagon junction. Their relative thermodynamic production yields are evaluated using the calculated terms and it is shown that the IPR-based endohedral prevails at relevant temperatures. The encapsulation Gibbs energy is also combined with the saturated metal pressure as the combined term allows for evaluation of the relative production yields in a metallofullerene series.
KW - Carbon-based nanotechnology
KW - Gibbs-energy evaluations
KW - Metallofullerenes
KW - Optimized syntheses
KW - Saturated metal vapors
KW - Stability islands
UR - http://www.scopus.com/inward/record.url?scp=42149118300&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=42149118300&partnerID=8YFLogxK
U2 - 10.1080/08927020701832173
DO - 10.1080/08927020701832173
M3 - Article
AN - SCOPUS:42149118300
VL - 34
SP - 17
EP - 21
JO - Molecular Simulation
JF - Molecular Simulation
SN - 0892-7022
IS - 1
ER -