Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study

Tarun, Tarun; Randhawa, Deep Kamal Kaur; Singh, Paramjot; Choudhary, B.C.; Walia, Gurleen Kaur; Kaur, Navjot

doi:10.1007/s00894-020-4313-z

Cited by 9 publications

(5 citation statements)

References 21 publications

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“…In a DFT study conducted by Tarun et al., the adsorption of uric acid on armchair silicene nanoribbons (ASiNR) was investigated. The findings indicated that the introduction of defects reduced ASiNR′s sensitivity to uric acid, with adsorption energies of −7.76 and −9.2 eV [19] . Similarly, Junwei et al.…”

Section: Introductionmentioning

confidence: 72%

“…The findings indicated that the introduction of defects reduced ASiNR's sensitivity to uric acid, with adsorption energies of À 7.76 and À 9.2 eV. [19] Similarly, Junwei et al conducted a DFT study to examine the interaction between graphene and hypoxanthine, xanthine, and uric acid. The study revealed that these molecules could be stably adsorbed onto the graphene surface through π-π and O-π interactions, with adsorption energies ranging from 1.20-1.79, 0.68-0.98, and 0.88-1.10 eV, respectively.…”

Section: Introductionmentioning

confidence: 99%

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Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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This work focuses on comparative investigation of three different doped surfaces on a nano‐cage C59As, C59Ga and C59Ge to understand their sensitivity and ability to adsorbed uric acid (UA). This is done using the density functional theory (DFT) computation, employing ωB97XD/def2SVP level of theory. After interaction of the surfaces with UA, FMO results reveal that UA@C59As is more reactive with Eg=5.1911 eV and UA@C59Ga is more stable with Eg=5.3304 eV, while UA@C59Ge is relatively reactive and relatively stable with Eg=5.2145 eV. Geometric optimization analysis reveals that UA@C59Ge shows the best interaction with the least adsorption distance (1.9437 Å) and UA@C59Ga shows a relatively good interaction with adsorption distance (1.9674 Å) while UA@C59As reveal the poorest interaction with adsorption distance of (3.6370 Å). The calculated thermodynamic parameters deduced that UA@C59Ga is more stable compared to UA@C59As and UA@C59Ge complexes, due to the fact that the calculated values of ℇ°+ℇZPE, ℇ°+Gcorr, ℇ°+Hcorr and ℇ°+Etot are less negative in compound UA@C59Ga. Negative Eads values of UA@C59As (−0.5968 eV), UA@C59Ga (−1.8798 eV) and UA@C59Ge (−1.1656 eV) were observed from adsorption studies and its sensor mechanism implying an enhanced chemical adsorption was manifested and this indicates the presence of a covalent interaction. Similarly, the result of interaction energy (Eint) reveal UA@C59Ge to have an Eint of 22.3978 eV greater than UA@C59Ga (21.5832 eV) and far greater than UA@C59As (2.4593 eV) there by confirming UA@C59Ga and UA@C59Ge to be strongly interacted. However, all analysis in this work has shown that C59Ge is the best promising biomarker candidate for adsorbing UA, although C59Ga has also demonstrated a good UA adsorption candidate.

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Section: Introductionmentioning

confidence: 72%

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of Single‐Atoms Encapsulated by Fullerenes (C59X: X=As, Ga, Ge) as Biosensors For Uric Acid (UA)

Timothy,

Okon,

Gber

et al. 2023

ChemistrySelect

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“…Tarun et al [171] have explored the effectiveness of armchair SiNR for sensing uric acid. They have considered both pristine and defect-induced variants of arm-chair SiNR.…”

Section: Other Important Bio-sensing Applications Of Silicenementioning

confidence: 99%

A review on transport characteristics and bio-sensing applications of silicene

Ghosal,

Bandyopadhyay,

Chowdhury

et al. 2023

Rep. Prog. Phys.

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Silicene, a silicon counterpart of graphene, hass been predicted to possess massless Dirac fermions.Compared to graphene, the effective spin–orbit interaction is quite significant compared to grapheneand as a result, buckling in silicene opens a gap of 1.55 meV at the Dirac point. This band gap can befurther tailored by applying in plane stress, an external electric field, chemical functionalization anddefects. This special feature allows silicene and its various derivatives as potential candidates fordevice applications. In this short review, we would like to explore the transport features of the pristinesilicene and its possible nano derivatives. Besides, the recent progress in biosensor applications ofsilicene and its hetero-structures will be highlighted.We hope the results obtained from recentexperimental and theoretical studies in silicene will setup a benchmark in diverse applications such asin spintronics, bio-sensing and opto-electronic devices.

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“…18,19 The utilization of 2D materials, which possess a high surface-to-volume ratio, holds significant potential in enabling sensing at concentrations as low as a few ppb, thereby achieving high sensitivity. 20,21 For example, the detection of uric acid can be facilitated by the pristine and defective or a doped structure of armchair silicene nanoribbons 22 and ZnO nanoribbons. 23 2D Ti 3 C 2 Mxenes have been utilized in the identification of cancer biomarkers.…”

Section: Introductionmentioning

confidence: 99%