Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study

Shahri, Zahra; Rezaei, Omid; Jamshidi, Morteza; Fellowes, Thomas

doi:10.1016/j.cplett.2017.11.033

Cited by 14 publications

(7 citation statements)

References 35 publications

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“…The electron localization function (ELF) profiles are also represented in the figure 7. The ELF shows the possibility of the existence of electrons in the neighborhood of reference electrons with the same spin [28,[55][56][57]. In the ELF map, the electrons of the valence shell and those are near to the nuclei are separated, obviously.…”

Section: Resultsmentioning

confidence: 99%

“…In the ELF map, the electrons of the valence shell and those are near to the nuclei are separated, obviously. Therefore, the considerable visual contribution to understanding the electron characteristics of the chemical systems is obtained [28]. The ELF profiles are very useful due it gives so accurate results, in which the impurity effect of the metal dopant on the local electron density of the studied structures would be completely obvious [28].…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, the considerable visual contribution to understanding the electron characteristics of the chemical systems is obtained [28]. The ELF profiles are very useful due it gives so accurate results, in which the impurity effect of the metal dopant on the local electron density of the studied structures would be completely obvious [28]. According to the ELF profiles, the Mo and Nb dopants are displayed the greater values of the electronic localization function in both Mo-doped graphene and Nb-doped graphene before and after He adsorption.…”

Section: Resultsmentioning

confidence: 99%

“…Moreover, the UV adsorption threshold moved to higher energies upon He adsorption. In 2017, Taherpour and coworkers [28] in another research studied the capabilities of Y-doped open edge boron-nitride for He detection using variety calculation in both electrical and optical aspects. The density of states (DOS) profiles showed that the E g values of Y-doped boron nitride sheet was changed from 1.66 eV to 2.42 eV upon He adsorption.…”

Section: Introductionmentioning

confidence: 99%

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He adsorption and sensing properties of graphene nanoflakes doped with Mo and Nb

2023

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DFT calculations have been performed to study the He adsorption on the surface of Mo-doped graphene and Nb-doped graphene nanoflakes in order to evaluate the capability of studied doped graphene sheets as effective gas sensor materials. The ωB97XD (including dispersion)/6-311++G(d,p) (LanL2DZ for Mo and Nb) level of theory were utilized in this investigation. The HOMO-LUMO gap (Eg) of the Mo-doped and Nb-doped graphene structures decreased upon He adsorption on both sheets (-37.77% and -8.33%, respectively). Therefore, the electrical conductivity of both surfaces have increased. However, alteration of the Eg value in Mo-doped graphene is very higher than that of Nb-doped graphene. So, the Mo-doped graphene is more sensitive to He molecule in comparison with Nb-doped graphene and it could be used as a gas sensor material to detect He gas. Variety analyses such as natural bond orbital (NBO), density of states (DOS), electron density distribution (ED), electron localization function (ELF) and non-covalent interaction-reduced density gradient (NCI-RDG) have been carried-out in order to better evaluate the He adsorption nature on the investigated surfaces.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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He adsorption and sensing properties of graphene nanoflakes doped with Mo and Nb

2023

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“…Therefore, this method is applicable to the general mathematical forms of wave functions. Using this method, it is possible to calculate the electron transmissions in different types of interconnections and links and obtain a suitable justification for other parameters 54 , 55 . Since fullerene C 60 has the ability to accept 6 electrons, it is commonly used in donor–acceptor systems such as solar cells and the like.…”

Section: Methodsmentioning

confidence: 99%

Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment

Moztarzadeh,

Jamshidi,

Taherpour

et al. 2024

Sci Rep

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The unique potential of fullerene C60 for various biological applications has ignited significant interest. However, its inherent non-polarity poses a critical challenge for its effective integration within biological systems. This study delves into the intricate physicochemical characteristics of the innovative [C60 + NO] complex using density functional theory and time-dependent density functional theory. The computational analyses encompass molecular charge, surface electrostatic potential, and dipole moment evaluations. Impressively, the dipole moment of the [C60 + NO] complex significantly increases to 12.92 D. Meticulous surface analysis reveals a subtle interplay between molecular structures, indicating weak interactions. The analysis of the absorption spectrum unveils a noteworthy red-shift of 200 nm subsequent to complex formation. To elucidate the electron transfer mechanisms, we explore photo-induced electron transfer through CAM-B3LYP. This exploration elucidates intricate pathways governing electron transfer, with complementary insights gleaned from Marcus theory's outputs, especially the Gibbs free energy of electron transfer. Changes in the physicochemical properties of approaching C60 and NO molecules reveal interesting results compared to separate molecules. These findings resonate profoundly in the context of potential biological and pharmaceutical utilization. With implications for the biomedical area, the outcomes linked to the [C60 + NO] complex kindle optimism for pioneering biomedical applications.

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Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study

2021

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Adsorption, intercalation and sensing of helium on yttrium functionalized open edge boron nitride: A first principle DFT and TDDFT study

Cited by 14 publications

References 35 publications

He adsorption and sensing properties of graphene nanoflakes doped with Mo and Nb

He adsorption and sensing properties of graphene nanoflakes doped with Mo and Nb

Molecular modelling of fullerene C60 functionalized by nitric oxide for use in biological environment

Novel donor–acceptor non-fullerene metal–organic solar cells based on open edge Sc@BN: a DFT and TD-DFT study

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