A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)

Download

index.pdf

Date

2016-05-14

Author

Yılmaz, Ayşen
Danışman, Mehmet Fatih

Metadata

Show full item record

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

Item Usage Stats

194
views

73
downloads

Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated with different molecules show a correlation with their dipole moments. The adsorption is favored for the isomers with dipole moments parallel to the surface. Of the two possible unit cell structures, (5 x 5) was found to be more stable than (root 19 x root 19) R23.4 degrees.

Subject Keywords

DFT calculations, Carboranethiol, Self-assembled layers, Au surface

URI

https://hdl.handle.net/11511/31638

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DOI

https://doi.org/10.1039/c6cp01485b

Collections

Graduate School of Natural and Applied Sciences, Article

Suggestions

OpenMETU
Core

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...
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3 KADEROĞLU, ÇAĞIL; SÜRÜCÜ, GÖKHAN; ERKİŞİ, AYTAÇ (2017-10-01) The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band str...
A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface

Soyer, Sezen; Uzun, Alper; Senkan, Selim; Önal, Işık (2006-12-15)

The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V2O5 surface represented by a V2O9H8 cluster was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G** level. The computations indicated that SCR reaction consisted of three main parts. For the first part, ammonia activation on V2O5 was investigated. Ammonia was adsorbed on Bronsted acidic V-OH site as NH4+ species by a non-activated process with an exothermic relati...
A van der Waals DFT study of chain length dependence of alkanethiol adsorption on Au(111): physisorption vs. chemisorption Mete, Ersen; Yortanli, Merve; Danışman, Mehmet Fatih (2017-06-07) The energetics and structures of physisorbed and chemisorbed alkanethiols on Au(111) have been systematically investigated up to 10 carbon atoms using van der Waals (vdW) corrected density functional theory (DFT) calculations. The role of chain length, tilting angle and coverage on the adsorption characteristics has been examined to elucidate the energetics and plausible transformation mechanisms between lying down and standing up phases. Coverage and size dependent chain-chain electronic interactions count...
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...

Citation Formats

A. Yılmaz and M. F. Danışman, “A van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111),” PHYSICAL CHEMISTRY CHEMICAL PHYSICS, pp. 12920–12927, 2016, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/31638.