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Toplam kayıt 25, listelenen: 1-20

Sonraki Sayfa

3d-transition metals (Cu, Fe, Mn, Ni, V and Zn)-doped pentacene π-conjugated organic molecule for photovoltaic applications: DFT and TD-DFT calculations

Muz, İskender (Elsevier, 2020-01-09)

In this study, we have performed a thorough examination of density functional theory (DFT) and time-dependent (TD) DFT to investigate the structural and optoelectronic properties of 3d-transition metals (Cu, Fe, Mn, Ni, V ...
A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters

Muz, İskender (Elsevier, 2019-09-25)

Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
A density functional theory study on favipiravir drug interaction with BN-doped C60 heterofullerene

Muz, İskender; Göktaş, Fahrettin; Kurban, Mustafa (Elsevier, 2022-01)

We have performed to study the possibility of a stable interaction between favipiravir drug molecule and BN- doped C60 (CBN) heterofullerene. The structural, electronic, reactivity and optical properties for the mentioned ...
A DFT study on stability and electronic structure of AlN nanotubes

Muz, İskender (Elsevier, 2021-03-01)

Structural, energetic, electronic, reactivity and stability properties of armchair (3,3), (4,4), (5,5), (6,6), (7,7), (8,8), (9,9) and (10,10) aluminum nitride nanotubes (AlNNTs) with different diameter have been probed ...
A First-Principles evaluation on the interaction of 1,3,4-Oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes

Muz, İskender (Elsevier, 2021-08-01)

In this study, the interaction of 1,3,4-oxadiazole with pristine and B-, Al-, Ga-doped C60 fullerenes were examined by density functional theory (DFT) for the first time. The results demonstrate that doping B, Al, Ga atoms ...
Ab initio search for global minimum structures of neutral and anionic hydrogenated Li5 clusters

Muz, İskender (Elsevier, 2013-06-03)

The structure and some electronic properties of neutral and anionic Li5Hn (n = 0–6) clusters have been studied by using the stochastic search method with the B3LYP/6-31G level of theory. After searching possible isomers, ...
Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition

Muz, İskender (Elsevier, 2018-05-24)

In this study, we studied the structural and electronic properties in the (n = 0–5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8, Si, , , and stoichiometries ...
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach

Muz, İskender (Elsevier, 2018-04-01)

Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped ...
Boron-doped hydrogenated Al3 clusters: A material for hydrogen storage

Muz, İskender (Elsevier, 2016-05-15)

The energetic and structural stabilities of Al3BH2n (n = 0–6) clusters are investigated using ab initio calculations. Structural isomers are found using the stochastic search method to search for minima structures, followed ...
DFT and TD-DFT studies of new pentacene-based organic molecules as a donor material for bulk-heterojunction solar cells

Muz, İskender (Elsevier, 2020-04-13)

The performance of organic cells based on bulk heterojunctions (BHJs) has improved recently, but further improvements are necessary. In this work, we have carried out a thorough examination using density functional theory ...
Electronic structures and bonding of graphdiyne and its BN analogs: Transition from quasi-planar to planar sheets

Muz, İskender (Elsevier, 2020-12-15)

We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...
Electronic transport and non-linear optical properties of Hexathiopentacene (HTP) nanorings: A DFT study

Muz, İskender (Springer, 2020-02-21)

The electronic structure and structural and optoelectronic properties of hexathiopentacene (HTP) nanorings have been carried out by density functional theory (DFT) and time-dependent DFT (TD-DFT). Herein, the binding energy ...
Enhanced adsorption of fluoroquinolone antibiotic on the surface of the Mg-, Ca-, Fe- and Zn-doped C60 fullerenes: DFT and TD-DFT approach

Muz, İskender (Elsevier, 2022-06)

The fluoroquinolone (FQ) adsorption on Mg-, Ca-, Fe- and Zn-doped fullerenes is examined by density functional theory (DFT) for the first time. The results indicate that the substitution or doping of Mg, Ca, Fe and Zn atoms ...
Enhancement of electronic, photophysical and optical properties of 5,5′-Dibromo-2,2′-bithiophene molecule: new aspect to molecular design

Muz, İskender (Elsevier, 2019-06)

The aims of this study were to enhance electronic, photophysical and optical properties of molecular semiconductors. For this purpose, the isomers of the B-doped molecule (5,5′-Dibromo-2,2′-bithiophene) have been investigated ...
H++H2 (v=0, j=0-3) => H2++H (v’=0-2, j’=0) reaksiyonunun kuasiklasik yörünge metodu ile incelenmesi

Muz, İskender (Nevşehir Hacı Bektaş Veli Üniversitesi, 2013)

Bu çalışmada H3 + potansiyel enerji yüzeyi üzerinde H+ +H2H2 + +H reaksiyonu kuasiklasik yörünge metodu kullanılarak reaksiyon dinamikleri ve kinetikleri incelendi. Bu anlamda toplam açısal momentum kuantum sayısının ...
Search for the global minimum structures of AlB3H2n (n=0-6) clusters

Muz, İskender (Wiley, 2014-12-16)

The global minimum structures of AlB3H2n (n = 0–6) clusters are determined using the stochastic search method at the B3LYP/6–31G level of theory. These initially specified geometries are recalculated using B3LYP and CCSD(T) ...
Sensing capability and diameter-dependent electronic structure of boron nitride nanotubes

Muz, İskender (Elsevier, 2021-06)

The sensing and diameter-dependent properties of armchair Boron Nitride nanotubes (BNNTs) were scrutinized based on density functional theory (DFT) to find out their electronic structure and carbon monoxide (CO) sensing ...
Size dependence in the electronic and optical properties of a BN analogue of two-dimensional graphdiyne: A theoretical study

Muz, İskender (Elsevier, 2020-11)

In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne. By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne based on size. Higher binding energies with ...
Stochastic search, fragmentation, electronic and reactivity properties of neutral and cationic hydrogenated Li6 clusters

Muz, İskender (Elsevier, 2014-05-24)

In this study we investigated the lowest energy structures of neutral and cationic Li6Hn (n = 0–7) clusters using ab initio calculations based on DFT and CCSD(T) methods. We used the stochastic search method to obtain the ...
Structural and electronic properties of B6-nCnHn (n=0-6) series upon the substitution of boron atoms by the CH groups: A density functional theory study

Muz, İskender (DergiPark, 2019-06-01)

In this study, the structural and energetic properties of B6-nCnHn (n=0-6) series were investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential (AIP), vertical ionization potential (VIP), ...