Endohedrally hydrogen doped C58H4 vesicles - a theoretical study

Date

2001-08-01

Author

Türker, Burhan Lemi

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Endohedrally, various numbers (1-5) of hydrogen molecules doped C58H4 nanovesicles are considered for semiempirical molecular orbital treatment at the level of AMI(RHF) method as well as molecular mechanics calculations (MM+) to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.

Subject Keywords

Nanovesicles, Hydrogen storage, Carbon nanostructures, C58H4, AM1 calculations

URI

https://hdl.handle.net/11511/62276

Journal

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

DOI

https://doi.org/10.1016/s0360-3199(01)00017-9

Collections

Department of Chemistry, Article

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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.
Endohedrally palladium doped Si-60-ZINDO/1 treatment Türker, Burhan Lemi (2001-07-16) Endohedrally palladium atom doped Si-60, Pd@Si-60 is compared with Si-60 molecule structurally and quantum chemically by using ZINDO/1 (RHF) type semiempirical approach. The results indicate that donor-acceptor type pi -interaction between the Pd atom and Si-60 cage should occur, thus the dopant atom causes some geometry distortions and affects the molecular orbitals of Si-60.
Catalytic hydrolysis of hydrazine borane for chemical hydrogen storage: Highly efficient and fast hydrogen generation system at room temperature Karahan, Senem; Zahmakiran, Mehmet; Özkar, Saim (2011-04-01) There has been rapidly growing interest for materials suitable to store hydrogen in solid state for transportation of hydrogen that requires materials with high volumetric and gravimetric storage capacity. B-N compounds such as ammonia-triborane, ammonia-borane and amine-borane adducts are well suited for this purpose due to their light weight, high gravimetric hydrogen storage capacity and inclination for bearing protic (N-H) and hydridic (B-H) hydrogens. In addition to them, more recent study [261 has sho...
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.

Citation Formats

B. L. Türker, “Endohedrally hydrogen doped C58H4 vesicles - a theoretical study,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 843–847, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62276.