AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60

Date

2003-10-24

Author

Turker, L
Erkoç, Şakir

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Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57502

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00421-4

Collections

Department of Physics, Article

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AM 1 treatment of endohedrally hydrogen doped C-56 systems, nH(2)@C-56 Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-07-26) Endohedrally hydrogen doped C-56 systems (nH(2)@C-60, obtained from C-60 structure) have been theoretically investigated at the level of AM 1 (UHF) type quantum chemical treatment. The calculations have indicated that the all structures are stable but endothermic in nature. Also some geometrical and physicochemical properties have been reported.
PM3 treatment of some endohedrally Se and H-2 doped C-60 systems Türker, Burhan Lemi (Elsevier BV, 2005-03-17) Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules.
AM1 treatment of (Be plus nH(2)) @C-70 systems Türker, Burhan Lemi (Elsevier BV, 2004-01-23) AM1 type semiempirical quantum chemical calculations at the level of restricted Hartree-Fock approach have been performed on endohedrally Be and various numbers of hydrogen doped C-70 system. The results indicate that (Be + nH(2))@C-70 (0 less than or equal to n less than or equal to 10) structures are stable and highly endothermic in nature. Moreover, interactions between the endohedral substituents and the cage are weak.
PM3 treatment of some endohedrally Mg doped C60H2 systems Türker, Burhan Lemi (Elsevier BV, 2002-12-09) Semiempirical quantum chemical calculations at the level of PM3 (RHF) were carried out on the regio and stereoisomers of endohedrally magnesium doped C60H2 system, Mg@C60H2. In these systems, hydrogens occupy vicinal positions at the fusion sites of five and six membered rings or at the fusion points of two hexagons. All the structures were found to be stable but endothermic. In the case of In-56Mg@C60H2 some quasi-hydride interaction occurs between the inwardly oriented hydrogens and the endohedral substit...
AM1 treatment of some (nH(2)+mC)@C-60 systems Türker, Burhan Lemi (Elsevier BV, 2004-07-05) Some (nH(2) + MC)@C-60 systems (2H(2) + 4C)@C-60, (3H(2) + 4C)@C-60 and (H-2 + 5C)@C-60, are considered for AM1 (RHF) type semiempirical quantum chemical treatment. They were found to be stable and endothermic. In the case of (2H(2) + 4C)@C-60 and (H-2 + 5C)@C-60 systems, one of the hydrogen molecules possess elongated sigma-bonding indicative of some sort of homolytic dissociation.

Citation Formats

L. Turker and Ş. Erkoç, “AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 37–40, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57502.