Hydrogen storage capacity of Mg@C-120 system

Date

2005-04-14

Author

Türker, Burhan Lemi
Gumus, S

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The hydrogen storage capacity of single-walled and endohedrally Mg doped C-120 composite system has been investigated theoretically by semiempirical quantum chemical treatment at the level of PM3 (RHF) type calculations. The structures are found to, be stable but endothermic in nature. (7H(2)+ Mg)@C-120 structure has the smallest heat of formation value among the series of (nH(2)+Mg)@C-120 molecules considered. Some structural and physicochemical data are also reported.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62549

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2004.12.037

Collections

Department of Chemistry, Article

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AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60 Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-24) 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.
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...

Citation Formats

B. L. Türker and S. Gumus, “Hydrogen storage capacity of Mg@C-120 system,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 103–107, 2005, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62549.