Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives

Sayin, Ceren Sibel
Toffoli, Daniele
Toffoli, Hande
The interaction of cyclohexane (C6H12), cyclohexyl (C6H11*) and cyclohexene (C6H10) with both pristine and defective graphene (single vacancy and a carbon adatom), is systematically investigated within the density functional theory framework. C6H12 physisorbs on both pristine and defective graphene while C6H10 chemisorbs on graphene in the presence of an adatom. The C6H11* radical binds covalently with the graphene substrate in all adsorption geometries considered.


Adsorption of RuSex (x=1-5) cluster on Se-doped graphene: First principle calculations
AKTÜRK, OLCAY ÜZENGİ; Tomak, Mehmet (2015-08-30)
We have investigated the adsorption of RuSex (x =1-5) cluster on Se-doped graphene. The change of the adsorption energy with the number of Se atoms and magnetization values are investigated. Electronic properties of adsorption of RuSex (x =1-5) cluster on Se-doped graphene are investigated. The highest adsorption energy belongs to RuSe adsorbate. The biggest magnetization value belongs to RuSe2 adsorbate. This adsorbate makes the substrate half metallic. This property is important in electronic device appli...
Anisotropic Elastic and Lattice Dynamical Properties of Cr2AB MAX Phases Compounds
Gencer, Ayşenur; Yılmaz, İnanç; Bayhan, Ülkü; Sürücü, Gökhan (2019-03-01)
The structural, mechanical and lattice dynamical properties of the MAX Phase borides compounds Cr2AB (A= Al, P, Si) have been investigated using the first principles calculations with the generalized gradient approximation (GGA) based on Density Functional Theory (DFT). The obtained negative formation energies of Cr2AB indicate that these compounds are stable and could be synthesized. Some basic physical parameters such as lattice constants, elastic constants, bulk modulus, Shear modulus, Young’s modulus, a...
Computational studies on nitratoethylnitramine (NENA), its tautomers and charged forms
Türker, Burhan Lemi; Atalar, Taner (2009-02-15)
An energetic material, nitratoethylnitramine (NENA), its tautomers and also its charged forms are considered quantum chemically, using various basis sets at the levels of ab initio and density functional theories (DFT). NENA has been found to be sensitive to negative charge development, resulting in rupture of O-NO(2) bond. Also conformational and molecular dynamics (MD) studies have been performed on NENA. Various geometrical parameters, energies and infrared spectra have been obtained and discussed. Also,...
Quantum chemical calculations of warfarin sodium, warfarin and its metabolites
Tekin, Emine Deniz (Calisir); ERKOÇ, Figen; YILDIZ, İLKAY; Erkoç, Şakir (2008-07-01)
The structural, vibrational and electronic properties of warfarin sodium, warfarin and its metabolites have been investigated theoretically by performing the molecular mechanics (MM+ force field), the semi-empirical self-consistent-field molecular-orbital (AM1), and density functional theory calculations. The geometry of the molecules have been optimized, the vibrational dynamics and the electronic properties of the molecules have been calculated in their ground state in gas phase.
Epoxidation of Ethylene by Silver Oxide (Ag2O) Cluster: A Density Functional Theory Study
Fellah, Mehmet Ferdi; van Santen, Rutger A.; Önal, Işık (2011-06-01)
Density functional theory (DFT) calculations were employed to study epoxidation of ethylene on a [Ag14O9] cluster model representing silver oxide (001) surface. Theoretical results obtained in this study showed that formation paths of acetaldehyde and vinyl alcohol have higher activation barriers than that of ethylene oxide formation path on silver oxide (35 and 35 vs. 20 kcal/mol). Formation of the ethylene oxometallocycle intermediate is found to have a low probability on Ag2O(001) surface. The essential ...
Citation Formats
C. S. Sayin, D. Toffoli, and H. Toffoli, “Covalent and noncovalent functionalization of pristine and defective graphene by cyclohexane and dehydrogenated derivatives,” APPLIED SURFACE SCIENCE, pp. 344–352, 2015, Accessed: 00, 2020. [Online]. Available: