Name
Title | ||
|---|---|---|
Structural Interconnections And The Role Of Heptagonal Rings In Endohedral Trimetallic Nitride Template Fullerenes |
Abstract | ||
|---|---|---|
Recent experiments indicate that fullerene isomers outside the classical definition can also encapsulate metallic atoms or clusters to form endohedral metallofullerenes. Our systematic study using DFT calculations, suggests that many heptagon-including nonclassical trimetallic nitride template fullerenes are similar in stability to their classical counterparts, and that conversion between low-energy nonclassical and classical parent cages via Endo-Kroto insertion/extrusion of C-2 units and Stone-Wales isomerization may facilitate the formation of endohedral trimetallic nitride fullerenes. Close structural connections are found between favored isomers of trimetallic nitride template fullerenes from C-78 to C-82. It appears that the lower symmetry and local deformations associated with introduction of a heptagonal ring favor encapsulation of intrinsically less symmetrical mixed metal nitride clusters. (c) 2016 Wiley Periodicals, Inc. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1002/jcc.24407 | JOURNAL OF COMPUTATIONAL CHEMISTRY |
Keywords | Field | DocType |
trimetallic nitride template fullerenes, heptagon, structural interconnections | Isomerization,Cluster (physics),Nitride,Computational chemistry,Heptagon,Chemistry,Atom,Metal,Fullerene,Encapsulation (computer programming) | Journal |
Volume | Issue | ISSN |
37 | 20 | 0192-8651 |
Citations | PageRank | References |
2 | 0.51 | 1 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Li-Hua Gan | 1 | 4 | 1.43 |
| Dan Lei | 2 | 2 | 0.51 |
| Patrick W. Fowler | 3 | 54 | 17.92 |