Diborane-tetraborane conversion in C-60 vesicles - a theoretical study

2001-08-01
Türker, Burhan Lemi
Diborane-tetraborane conversion in a C-60 cage is theoretically considered by using AM1-RHF type semiempirical quantum chemical approach. Molecular orbital characteristics of some endohedrally boron hydride doped C-60 composite systems are investigated and the likeliness of diborane-tetraborane conversion in a C-60 vesicle for the purpose of hydrogen storage is discussed. (C) 2001 International Association for Hydrogen Energy. Published by Elsevier Science Ltd. All rights reserved.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Suggestions

Endohedrally hydrogen doped C58H4 vesicles - a theoretical study
Türker, Burhan Lemi (2001-08-01)
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.
Borazine embedded cyclacenes - a theoretical study
Turker, L; Erkoç, Şakir (2000-10-23)
Semiempirical molecular orbital treatment at the level of an AM1 type has been performed on the Huckel type borazine embedded cyclacenes having 3-10 arenoid rings. Although, the thermodynamic energies exhibit no cryptoannulenic effect depending on the 4m or 4m + 2 nature of the peripheral circuits, the HOMO and LUMO energies, as well as the interfrontier molecular orbital gaps are affected by the cryptoannulenic effect. In general, the peripheries have opposite charge accumulation leading to the arousal of ...
Hydrogen storage capability of carbon nanotube Be@C-120
Turker, L; Eroglu, I; Yucel, M; Gündüz, Ufuk (2004-12-01)
PM3 (RHF) type semiempirical quantum chemical calculations have been carried out on (nH(2) + Be)@C-120 Systems where C-120 is a capped tube and n less than or equal to 15. The results indicate that all these systems are stable but endothermic in nature. (7H(2) + Be)@C-120 system has the lowest heat of formation value. (C) 2004 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.
Molecular dynamics and quantum chemical studies on diborane
Türker, Burhan Lemi (2003-07-04)
Within the limitations of AMI (restricted Hartree-Fock) type semiempirical quantum chemical calculations, molecular dynamics of B2H6 system at constant temperature conditions was investigated. Adopting the molecular geometry at an elevated temperature certain molecular orbital characteristics of B2H6 were obtained. Also, the vibrational spectrum at the elevated temperature was compared with the corresponding one at T = 0 K.
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.
Citation Formats
B. L. Türker, “Diborane-tetraborane conversion in C-60 vesicles - a theoretical study,” INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, pp. 837–842, 2001, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62296.