The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites

Hssain, Ala Hamd; Bulut, Niyazi; Ateş, Tankut; Köytepe, Süleyman; Kuruçay, Ali; Kebiroglu, Hanifi

doi:10.1016/j.cplett.2022.139677

Cited by 7 publications

(2 citation statements)

References 95 publications

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“…During the calculations, a suitable DFT was used so that an exact evaluation could be obtained of the BG=3.48 eV of the 3-21G basis set. There were found to be 100 different molecular orbital symmetries in the 2-NP structure [33,34]. The highest value of DOS for 2-NP was investigated 2.23 eV/atom, and the energy range was from -20 eV to 20 eV as shown in Figure 3.…”

Section: The Density Of States Calculations (Dos)mentioning

confidence: 92%

Density Function Theory Study of the Physicochemical Characteristics of 2-nitrophenol

HAMAD,

OBAID KAREEM,

KAYGILI

2023

Journal of Physical Chemistry and Functional Materials

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2-Nitrophenol (2-NP) is utilized in the production of bio-refractory organic compounds, and petrochemicals, and in the synthesis of many drugs and weed killers. The chemical structure of 2-NP is C6H5NO3. The structure of 2-NP is important as the nitro group (NO2. In this present investigation, the Gaussian 5.0 program was used to compute the difference in energy level that exists between the HOMO and LUMO states of the BGs.This information was then used to optimize the shape of the 2-NP structures using DFT methods. The 3-21G/B3LYP base set has a minimum value for the BG energy of 3.48 eV. This is the minimum value that can be achieved. The DOS for 2-NP was measured to have its maximum possible value of 2.23 ev/atom. According to the results of the IR, and Raman spectrum, the C-H stretching vibration peak for 2-NP was found to be between 3208.96 cm-1 and 3243.76 cm-1. The maximum excitation energy was analyzed at a wavelength of 382.1 nm, and the oscillator strength was determined at 0.0537 UV Spectroscopy. In the potential energy map (PE), the colors are changed from blue to red in the range of -4.442e-2 to 4.442e-2.

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Section: The Density Of States Calculations (Dos)mentioning

confidence: 92%

Density Function Theory Study of the Physicochemical Characteristics of 2-nitrophenol

HAMAD,

OBAID KAREEM,

KAYGILI

2023

Journal of Physical Chemistry and Functional Materials

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“…For example, variable magnetic states could be induced by atom doping with transitional metal atoms [29]. Some properties of hydroxyapatites, such as thermal, morphological and structural parameters, can be modulated by yttrium-doping or Sm/Mg-doping [30,31]. As pristine GeSe monolayers are substitutionally doped by transition metals, they can be utilized as promising gas sensors to absorb small molecules [32].…”

Section: Introductionmentioning

confidence: 99%

Structures, Electric Properties and STM Images of GeSe Monolayers Doped by Group IV–VI Atoms: A First-Principles Study

Zhou

et al. 2023

Crystals

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Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers to compose the doped models, of which the effects are investigated using first-principles calculations. The results show that local deformations of geometrical structure can be observed around the doping atoms. According to the analysis of the formation energy and the cohesive energy, all the doped models have a strongly bonded network, and GeSe_N possesses the most stable structure. Only the bandgap of Ge_As is direct, while those of other doped models are indirect. Thus, direct and indirect bandgaps are alternative by doping different atoms. The structural and electronic properties, especially for the bond lengths variation around doping atoms, are explained by the charge density difference. Finally, the scanning tunnel microscope images of the doped models are analyzed for further experimental investigations. Our work provides a stimulating account by atom doping which could trigger the developments and applications of new two-dimensional materials for manufacturing microelectronic and optoelectronic devices.

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Mg-Dopant Effects on Band Structures of Zn-Based Hydroxyapatites: A Theoretical Study

Bulut,

Kaygili,

Hssain

et al. 2023

Iran J Sci

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The experimental and theoretical investigation of Sm/Mg co-doped hydroxyapatites

Cited by 7 publications

References 95 publications

Density Function Theory Study of the Physicochemical Characteristics of 2-nitrophenol

Density Function Theory Study of the Physicochemical Characteristics of 2-nitrophenol

Structures, Electric Properties and STM Images of GeSe Monolayers Doped by Group IV–VI Atoms: A First-Principles Study

Mg-Dopant Effects on Band Structures of Zn-Based Hydroxyapatites: A Theoretical Study

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