A Density Functional Theory Investigation of CarboranethiolSelf Assembled Monolayers on Au 111

Date

2016-03-13

Author

Yılmaz, Ayşen
Danışman, Mehmet Fatih

Metadata

Show full item record

Item Usage Stats

33
views

0
downloads

URI

https://hdl.handle.net/11511/83905

Collections

Unverified, Conference / Seminar

Suggestions

OpenMETU
Core

A density functional theory study on the structural and electronic properties of PbxSbySez (x plus y plus z=2, 3) clusters Pekoz, Rengin; Erkoç, Şakir (2018-01-30) The structural and electronic properties of neutral ternary PbxSbySez clusters (x y + z = 2, 3) in their ground states have been explored by means of density functional theory calculations. The geometric structures and binding energies are systematically explored and for the most stable configurations of each cluster type vibrational frequencies, charges on atoms, energy difference between highest occupied and lowest unoccupied molecular orbitals, and the possible dissociations channels have been analyzed. ...
A density functional theory study of propylene epoxidation on RuO2(110) surface Atmaca, Deniz Onay; Duzenli, Derya; Ozbek, M. Olus; Önal, Işık (2016-11-01) Propylene epoxidation is investigated on RuO2(110) and oxygen added RuO2-O-ot(110) surfaces by periodic DFT computational method. The desired product propylene oxide (PO) as well as the undesired products acetone (AC) or propionaldehyde (PA) form on both surfaces through either surface intermediate oxometallopropylene (OMMP) or direct oxygen insertion mechanisms. On RuO2(110) surface, nucleophilic lattice oxygen at bridge position (O-br) favors the stable surface intermediate mechanism where high energy req...
A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO](1+)-ZSM-5 Cluster Fellah, Mehmet Ferdi; Önal, Işık; van Santen, Rutger A. (2010-07-29) Density functional theory calculations were carried out in a study of the oxidation of benzene to phenol by N2O on a model (FeO)(1+)-ZSM-5 cluster: the [(SiH3)(4)AlO4(FeO)] cluster. This cluster models the reactivity of Fe3+ oxidic clusters. Results are to be compared with an earlier study (J. Phys. Chem. C 2009, 113, 15307) on a model Fe2+-ZSM-5 cluster. The true activation energies for the elementary reaction step in which phenol is produced appear to be comparable. The major difference between the two sy...
A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters Fellah, Mehmet Ferdi; Önal, Işık (2009-06-01) Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)(4)AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces. The catalytic cycle steps are completed for both Fe-ZSM-5 and Co-ZSM-5 clusters. The general trend of the results that were obtained in terms of activation barriers for the Fe-ZSM-5 cluster is in agreement with the experimental and theoretical literature. It was observed that the phenol formatio...
A density functional theory study on the structures and energetics of CdmTen clusters (m + n <= 6) Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-06-01) Density functional method has been used to study the structural features and energetics of CdmTen clusters (m + n <= 6). The results presented include the geometric structures, binding energies, Mulliken charges on atoms, vibrational frequencies and the corresponding non-zero infrared intensities, HOMO-LUMO energies and the frontier molecular orbital energy gaps, the most possible dissociation channels and their corresponding energies of the clusters.

Citation Formats

A. Yılmaz and M. F. Danışman, “A Density Functional Theory Investigation of CarboranethiolSelf Assembled Monolayers on Au 111,” 2016, Accessed: 00, 2021. [Online]. Available: https://hdl.handle.net/11511/83905.