Ergun Kasap

Gazi University · Faculty Sciences

Property of matter of the semiconductors quaternary was investigated by the density functional theory and paralleled to the foretelling of the linear elasticity theory. In addition, quaternary alloys of InxGa1−xAs1−yPy lattice matching GaAs substrate and AlxIn1−xSb1−yPy lattice matching InSb substrate for x and y = (0, 0.25, 0.50, 0.75, and 1) comp...

A beam diagnostics system is vitally important to operate all accelerator-based facilities. The system provides information about beam characteristics and enables requested beam parameters to be achieved. The main parameters, such as beam energy, current, emittance, and beam position, must be diagnosed and controlled during the operation of an acce...

Bu çalışmada Ankara Üniversitesi Gölbaşı Yerleşkesinde kurulumu devam etmekte olan TARLA* (Türk Hızlandırıcı ve Radyasyon Laboratuarı Ankara) tesisinde, THM (Türk Hızlandırıcı Merkezi) projesi kapsamında, kurulan elektron demeti hızlandırıcı hattında, elektron demetinin konumunu belirleyecek Demet Pozisyon Monitörü (BPM) tasarımı yapılmıştır. Çalış...

In this research, the torsional potential and nonlinear optical properties of 2-,4-,5-phenylpyrimidine, 2-phenylpyrazine, 3-,4-phenylpyridazine, 3-phenyl-1,2,4,5-tetrazine(3-phenyl-s-tetrazine), 5-phenyl-1,2,3,4-tetrazine and 4-phenyl-1,2,3,5-tetrazine compounds were calculated by using HF theory and Becke three parameter functional(B3LYP) hybrid a...

The structural, electronic energy band structure and linear optical properties InxGa1−xP alloys are investigated by an ab initio pseudopotential method using density functional theory in the local density approximation (LDA) and a scissors approximation. For these alloys lattice parameters, bulk modulus, band gap energy and density of state (DOS) a...

The structural, electronic and optical properties of InxGa1−xAs, GaAs1−yPy ternary and InxGa1−xAs1−yPy quaternary semiconductor alloys are investigated using first-principles plane-wave pseudo-potential method within the LDA approximations. For these alloys lattice parameters, bulk modulus, band gap energy and density of states are calculated. Besi...

The electronic energy band structure and linear optical properties InAs1-xPx alloys are investigated by an ab initio pseudopotential method using density functional theory in the local density approximation (LDA) and a scissors approximation. The calculated band gap energy and density of state (DOS). Electronic band structure shows that InAs1-xPx a...

The TAC (Turkish Accelerator Center) IR FEL Oscillator facility, which has been supported by Turkish State Planning Organization (SPO) since 2006, will be based on a 15-40 MeV electron linac accompanying two different undulators with 2.5 cm and 9 cm periods in order to obtain IR FEL ranging between 2-250 microns. The electron linac will consist of...

M(1,12-diaminododecane)Ni(CN)4.G (M = Co, Ni or Cd; G = chlorobenzene; 1,2-; 1,3- or 1,4- dichlorobenzene) clathrates were prepared in powder form for the first time and their infrared spectra were reported and then compared with M(1,10-diaminodecane)Ni(CN)4.1,5G (M = Co, Ni or Cd; G = chlorobenzene; 1,2-; 1,3- or 1,4-dichlorobenzene) clathrates. T...

Infrared spectra of M(1,10-diaminodecane)Ni(CN)4 1,5 G (M=Co, Ni or Cd; G=o-xylene, m-xylene, p-xylene) and Cd(l,6-diaminohexane)M(CN)4 C6H6 (M=Cd or Hg) clathrates are reported. The 1,10-diaminodecane and 1,6-diaminohexane molecules in the host permit the inclusion of bulky guest molecules. The spectral data of clathrates were compared with those...

In this study, we have investigated the energies, dipole moments, HOMO–LUMO energy differences and polarizability values of 3-phenylthiophene and its fluoro-substitued derivatives as a function of the torsional angle. For each molecule, geometrical parameters have obtained using ab initio [Hartree–Fock (HF) and second-order Møller–Plesset (MP2)] an...

In this study, electronic and nonlinear optical properties of six phenyltriazine isomers were calculated. The calculated properties are electronic energy, HOMO–LUMO energies, static polarizability α, anisotropy of polarizability Δα, and first static hyperpolarizability β at equilibrium geometry and their torsional dependence. The torsional barriers...

Conformational analysis, dipole moment, HOMO-LUMO energy difference (DeltaE) and polarizability of 3-(2-chlorophenyl)thiophene are studied using HF/6-31++G** and B3LYP/6-31++G** level of theory. All calculations were carried out using Gaussian 03 program packages. The ground state geometries of molecule have been fully optimized both models without...

Structural parameters and potential energy curves were calculated for 3-(4-chlorophenyl) thiophene (CPT), 3-(4-trifluoromethylphenyl)thiophene (TFMPT) and 3-(4-methylphenyl)thiophene (MPT) at the HF/6-31++G**, HF/6-311++G**, B3LYP/6-31++G** and B3LYP/6-311++G** level of theory using Gaussian 03 program packages. The global energy minimum of each po...

The torsional barriers and nonlinear optical properties for all phenylpyridine molecules were calculated by using Hartree-Fock (HF) theory and Becke three-parameter functional (B3LYP) hybrid approaches within the density functional theory framework with the 6-31++G(d, p) basis set, and via the GAUSSIAN 98W. The torsional barrier computations show t...

The title compounds have been prepared in powder form. Their spectral data have been compared with those of the corresponding host complexes and found to be consistent with the host structure found in Td‐type clathrates.

Two new title compounds have been prepared in powder form and their vibrational spectra are reported. Spectral data suggest that the host frameworks of these compounds are similar to those of the en-Td-type Cd(ethylenediamine)M(CN)4·2C6H6> (M=Cd or Hg) clathrates.

Three Hofmann-diaminododecane-type clathrates of the form M(1,12-diaminododecane) Ni(CN)4G (M = Co, Ni or Cd; G = benzene, naphthalene, anthracene, phenanthrene or biphenyl) have been prepared in powder form. The 1,12-diaminododecane molecules in the host lattice permit the inclusion of bulky guest molecules. The spectral features suggest that thes...

Infrared spectra of Mn(NH3)2Zn(CN)4.2C6H6 andMn(ethylenediamine)Zn(CN)4.2C6H6 are reported. The spectral data suggest that these compounds are similar in structure toHofmann-Td-type and the en-Td-type clathrates,respectively. There is good evidence for H-bonding from ammoniaN–H to benzene as a p to s H-bond.

Infrared (IR) spectra of M(1,10-diaminodecane)Ni(CN)4·1,5G (M=Co, Ni or Cd; G=chlorobenzene, 1,2-, 1,3- or 1,4-dichlorobenzene) clathrate compounds are reported. The spectral data suggest that these compounds are similar in structure to those of the Hofmann-diam-type clathrates. The host structure of these clathrates consists of planar infinite pol...

Three new Hofmann-Td-type clathrates of the form M(NH3)2M′(CN)4·2C4H8O2 (M=Mn or Cd, M′=Hg; M=Cd, M′=Cd) were prepared, and their IR and Raman spectra are reported. The spectral data suggest that the host frame-works of these compounds are similar to those of Hofmann-Td-type benzene clathrates.

Saglam S., Sertbakan T., KASAP E. , Kantarci Z. JOURNAL OF MOLECULAR STRUCTURE, cilt.482, ss.69-74, 1999 Infrared spectra of M(1,4-diaminobutane)Ni(CN)(4). 1.5G (M = Co or Ni; G = chlorobenzene, m-xylene, or p-xylene) an reported. The spectral data suggest that the compounds are similar in host structure to that of Hofmann-type clathrates M(1,4-di...

New Hofmann-daon-type clathrates of the form M(1,8-diaminooctane)Ni(CN)(4). G (M = Co, Ni or Cd; G = 1,2-dichlorobenzene or 1,4-dichlorobenzene) were prepared in powder form and their infrared spectra are reported. The spectral features suggest that these compounds are similar in structure to the en-Hofmann-type clathrates and their structure consi...

IR spectra of Mn(dl-propylenediamine)M(CN)4.nC6H6 (M = Zn, n = 1.25; M = Cd, n = 1.00 or M = Hg, n = 1.18), and IR and Raman spectra of Cd(dl-propylenediamine)M(CN) 4. 1.5C6H6 (M = Cd or Hg) are reported. The spectral data suggest that the former three compounds are similar in structure to the latter two pn-Td-type clathrates.

Using constant-energy molecular dynamics simulations, we have studied minimum-energy geometries, binding energies and melting behaviour of Ni8 clusters employing embedded-atom potential energy surface. The melting-like transition is described in terms of relative root-mean-square bond-length fluctuations. We have obtained four isomers of Ni8, three...

Infrared spectra of M(1,4-diaminobutane) Ni(CN)4 · 1,5toluene (M=Co, Ni or Cd) are reported. The spectral data suggest that the compounds are similar in structure to those of M(1,4-diaminobutane)Ni(CN)4 · 1,5C6H6 (M=Mn, Fe, Co, Ni or Cd) and of Hofmann-diam type.

Infrared spectra of M(1,5-diaminopentane) Ni(CN)4&#114·&#114toluene (M=Co, Ni or Cd) clathrate compounds are reported. The spectral data suggest that these compounds are similar in structure to those of the Hofmann-diam-type clathrates.

Infrared spectra of M(4,4'-bipyridyl)M'(CN)4 2thiophene (M=Cd or Mn, M'=Cd or Hg) host-guest compounds have been prepared for the first time. It is deduced in this study that these compounds have a similar structure to other Td-type clathrates.

Infrared spectra of Cd(propylenediamine) Ni(CN)4 1,5benzene and M(propylenediamine)Ni(CN)4 (M=Co or Ni) are reported. Their spectral data were compared with those of the corresponding hosts. Clathrate and complex structures are different from each other. The complex (host) structures consist of corrugated polymeric layers of {M-Ni(CN)4}X with the p...

Infrared spectra of M(1,8-diaminooctane)Ni(CN)4G (M= Co, Ni or Cd; G=benzene, chlorobenzene, toluene, p-xylene, naphthalene or biphenyl) compounds are reported. The 1,8-diaminooctane molecules in the host permit the inclusion of bulky guest molecules. The spectral features suggest that the compounds are similar in structure to the Hofmann-type clat...

IR spectra of M(1,4-diaminobutane)Ni(CN)4 1.5C6H6 (M = Mn, Fe, or Co), and IR and Raman spectra of M(1,4-diaminobutane)Ni(CN)4 1.5C6H6 (M = Ni or Cd) clathrates are reported. The spectral features suggest that the compounds are similar in structure to the Hofmann-dabn-type clathrates.

Two new Hofmann-diaminoheptane-type clathrates of the form M(1,7-diaminoheptane) Ni(CN)4·G (M = Ni or Co; G = chlorobenzene, m-xylene or naphthalene) have been prepared in powder form. Their spectral data were compared with those of the corresponding host. Their structure consists of corrugated polymeric layers of {M-Ni(CN)4}∞ with the 1,7-diaminoh...

IR spectra of Mn(C3H10N2)M(CN)4·2C6H6 (M=Cd or Hg),and IR and Raman spectra of Cd(C3H10N2)M(CN)4· 2C6H6(M=Cd or Hg) are reported. The spectral data suggest that the former twocompounds are similar in structure to the latter two Td-type clathrates.

Infrared spectra of M(1,6-diaminohexane)Ni(CN)4˙ C6H6 (M-Co, Ni or Cd) are reported. The spectral data suggest that the compounds are similar in structure to Cd(1,6-diaminohexane)Ni(CN)4˙m-Toluidine and have Hofmann-diam-type structure.

IR spectra of Mn(en)M(CN)42C6H6 (M=Cd or Hg), and IR and Raman spectra of Cd(en)M(CN)42C6H6 (M=Cd or Hg) clathrates are reported. The spectral features suggest that the first two compounds are similar in structure to the later two Td-type clathrates.

IR spectra of Mn(NH3)2M(CN)42C6H6 (M=Cd or Hg), and IR and Raman spectra of Cd(NH3)2M(CN)42C6H6 (M=Cd or Hg) are reported. The spectral data suggest that the former two compounds are similar in structure to the latter two Td-type clathrates.

Using the supersymmetric WKB approach, we have obtained exact energy spectra for a pseudoharmonic and a Mie-type potential in three dimensions.