Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet

Nagarajan, V.; Dharani, Sathish; Chandiramouli, R.

doi:10.1016/j.comptc.2018.01.004

Cited by 65 publications

(13 citation statements)

References 58 publications

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“…Where E (GDY sheet) expresses the overall energy of GDY, while E(C) depicts the energy of the lone C-atom, 'm' represents the total C-elements assembled in the substance GDY. It is estimated that the E coh of the GDY sheet is − 7.391 eV / atom, which possibly agrees with the published research (− 7.20 eV / atom) [70]. GDY nanosheets are stable in its structure by the obvious anticipation of the negative E coh .…”

Section: Gdy Nanosheet Geometric Optimization and Electronic Propertiessupporting

confidence: 89%

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Study the Adsorption of Letrozole Drug on the Silicon Doped Graphdiyne Monolayer: a DFT Investigation

Karbakhshzadeh

Derakhshande

Farhami

et al. 2021

Silicon

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In the current study, by employing first-principles computations, the adsorption behavior of letrozole (LET) was investigated on the pristine graphdiyne nanosheet (GDY) as well as Si-doped graphdiyne (SiGDY). According to the adsorption energy, charge transfer value, and the change in the bang gap energy, the tendency of the pristine GDY towards LET is insignificant. However, the interaction of LET with SiGDY was strong and the adsorption energy was approximately − 19.20 kcal/mol. In addition, the associated electrical conductivity with SiGDY increased by approximately 23.53 % following the adsorption of LET. The results show that SiGDY can be employed as an electronic sensor to detect LET. Furthermore, LET is detected by SiGDY in the water phase based on the magnitude of solvation energy. Finally, a considerable charge-transfer between LET and SiGDY is a precondition for the adsorption of the LET molecule with proper binding energies, which delivers the Si atoms with a significant positive charge.

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Section: Gdy Nanosheet Geometric Optimization and Electronic Propertiessupporting

confidence: 89%

“…Because the GDY sheets of carbon materials was used to absorb drugs, the structural stability of the base materials must first be well established. The structural stability of the pure GDY sheet was investigated by the term below with the cohesive energy (E coh ) provided [70]:…”

Section: Gdy Nanosheet Geometric Optimization and Electronic Propertiesmentioning

confidence: 99%

Study the Adsorption of Letrozole Drug on the Silicon Doped Graphdiyne Monolayer: a DFT Investigation

Karbakhshzadeh

Derakhshande

Farhami

et al. 2021

Silicon

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“…TranSIESTA also explores the switching mechanism of the stilbene molecular device with Troullier-Martins (TM) norm-conserving pseudopotentials scheme [24]. In the present study, double zeta polarization (DZP) basis set is used for Au(111) electrode and for stilbene molecules, during structural relaxation [25,26]. The electronic transport characteristics of a stilbene molecular system are studied using a two-probe method [27].…”

Section: Methodsmentioning

confidence: 99%

Switching behaviour of stilbene molecular device: a first-principles study

Nagarajan¹,

Chandiramouli²

2018

Condens. Matter Phys.

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The switching behaviour of stilbene molecular system (SMS) device is investigated with the help of non-equilibrium Green's function (NEGF) approach using first principles calculation. The transmission spectrum of cisisomers confirmed that more electrons are transferred across the SMS-device using optical excitation by the spin of C=C bond by torsion angle (θ = 180 • ). The current-voltage characteristics show the lower magnitude of current for trans-stilbene and higher magnitude of current for cis-stilbene for an externally applied bias voltage. The outcome of the proposed work suggests that cis and trans-stilbene molecular device can be used as a switch.

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“…Moreover, all the VOCs of pear fruit exhibit a negative scale of adsorption energy, which provisions the adsorption of VOC molecules on to the Si-NS. The Bader charge transfer (Q) represents the transfer of charge between VOCs of pear fruit with silicene base material [34][35][36][37][38][39]. The sign of charge transfer infers the direction of charge transfer.…”

Section: Adsorption Of Vocs Emitted From Pear Fruit On Silicene Nanos...mentioning

confidence: 99%

Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption — a DFT application

Bhavadharani¹,

Nagarajan²,

Chandiramouli³

2019

Condens. Matter Phys.

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We report the interaction between the silicene nanosheet (Si-NS) and volatile organic compounds (VOCs) released from the pear fruit (Pyrus communis) in ripened and over-ripened stages using density functional theory (DFT) technique. The geometric stability of Si-NS is studied from the phonon band structure. Further, the electronic property of Si-NS is studied from the energy band gap structure, and the energy gap is found to be 0.46 eV, which exhibits semiconductor property. The outcomes infer that the adsorption of volatiles released from the pear fruit on silicene nanosheet is in the following order hexyl acetate → butyl acetate → butyl butyrate in the ripened stage whereas in the over-ripened stage the adsorption sequence is noticed to be acetic acid → ethyl acetate → 1-butanol. The adsorption property of pear fruit volatiles on silicene nanosheet is documented with the adsorption energy, average energy gap changes, and Bader charge transfer. Moreover, the adsorption of VOCs on silicene nanosheet is also explored using the energy band structure, electron density along with the adsorption sites and density of states (DOS) spectrum. Besides, the findings reveal that the silicene nanosheet can be used to discriminate the quality of pear fruit.

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Density functional studies on the binding of methanol and ethanol molecules to graphyne nanosheet

Cited by 65 publications

References 58 publications

Study the Adsorption of Letrozole Drug on the Silicon Doped Graphdiyne Monolayer: a DFT Investigation

Study the Adsorption of Letrozole Drug on the Silicon Doped Graphdiyne Monolayer: a DFT Investigation

Switching behaviour of stilbene molecular device: a first-principles study

Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption — a DFT application

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