Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study

Date

2002-01-31

Author

Türker, Burhan Lemi

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

192
views

0
downloads

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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62367

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(01)00667-4

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Hydrogen storage capacity of Mg@C-120 system Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2005-04-14) 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.
Theoretical investigation of quercetin and its radical isomers Erkoc, E; Erkoc, F; Keskin, N (Elsevier BV, 2003-08-01) The structural and electronic properties of quercetin and its five radical isomers have been investigated theoretically by performing semi-empirical molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties of the systems considered have been calculated by semi-empirical self-consistend-field molecular orbital theory at the level AM1 within UHF formalism in their ground state. Conclusions have been drawn by comparing with experimental results.
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...
Theoretical investigation of hydroxytyrosol and its radicals Erkoc, F; Keskin, N; Erkoç, Şakir (Elsevier BV, 2003-05-05) The structural and electronic properties of hydroxytyrosol, its three radical isomers, and its three analogues hydroxytyrosol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
Quantum chemical investigation of thalidomide molecule Erkoç, Şakir; Erkoc, F (Elsevier BV, 2005-04-14) The structural and electronic properties of the thalidomide molecule have been investigated theoretically by performing semi-empirical molecular orbital (AM1) and density functional theory calculations. The geometry of the molecule has been optimized by AM1 method and the electronic properties of the molecule have been calculated by density functional theory in its ground state.

Citation Formats

B. L. Türker, “Certain endohedrally hydrogen doped Be@C-60 systems - A theoretical study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 205–211, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62367.