Hydrogen storage capacity of Mg@C-120 system

Türker, Burhan Lemi
Gumus, S
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.


Hydrogen storage capacity of Be@C-115 system
Türker, Burhan Lemi (Elsevier BV, 2005-05-20)
Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing numbe...
Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study
Türker, Burhan Lemi (Elsevier BV, 2002-01-31)
Endohedrally various numbers (n = 1-5) of hydrogen molecules doped Be@C-60 systems, (Be + nH(2))@C-60 are considered for semiempirical molecular orbital treatment at the level of AM1(RHF) method to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. The calculations revealed that in the case of n = 5, one of the hydrogen molecules undergoes a kind of hydridic interaction with Be atom to form quasi BeH2 structure.
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.