A comparative study of the interaction of nickel, titanium, palladium, and gold metals with single-walled carbon nanotubes: A DFT approach

Kayang, Kevin W.; Nyankson, Emmanuel; Efavi, Johnson Kwame; Apalangya, Vitus A.; Adetunji, B.I.; Gebreyesus, G.; Tia, Richard; Abavare, Eric K. K.; Onwona-Agyeman, B.; Yaya, Abu

doi:10.1016/j.rinp.2019.02.062

Cited by 12 publications

(7 citation statements)

References 12 publications

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“…Calculations were performed based on ultrasoft pseudopotentials and Perdew-Burke-Ernzerhof generalized gradient approximation for the exchange correlation functional 42,43 . The Monkhorst-Pack method was used for sampling K meshes.…”

Section: Methodsmentioning

confidence: 99%

Origin of n type properties in single wall carbon nanotube films with anionic surfactants investigated by experimental and theoretical analyses

Yonezawa

Chiba

Seki

et al. 2021

Sci Rep

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We investigated the origin of n-type thermoelectric properties in single-wall carbon nanotube (SWCNT) films with anionic surfactants via experimental analyses and first-principles calculations. Several types of anionic surfactants were employed to fabricate SWCNT films via drop-casting, followed by heat treatment at various temperatures. In particular, SWCNT films with sodium dodecylbenzene sulfonate (SDBS) surfactant heated to 350 °C exhibited a longer retention period, wherein the n-type Seebeck coefficient lasted for a maximum of 35 days. In x-ray photoelectron spectroscopy, SWCNT films with SDBS surfactant exhibited a larger amount of sodium than oxygen on the SWCNT surface. The electronic band structure and density of states of SWCNTs with oxygen atoms, oxygen molecules, water molecules, sulfur atoms, and sodium atoms were analyzed using first-principles calculations. The calculations showed that sodium atoms and oxygen molecules moved the Fermi level closer to the conduction and valence bands, respectively. The water molecules, oxygen, and sulfur atoms did not affect the Fermi level. Therefore, SWCNT films exhibited n-type thermoelectric properties when the interaction between the sodium atoms and the SWCNTs was larger than that between the oxygen molecules and the SWCNTs.

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Section: Methodsmentioning

confidence: 99%

Origin of n type properties in single wall carbon nanotube films with anionic surfactants investigated by experimental and theoretical analyses

Yonezawa

Chiba

Seki

et al. 2021

Sci Rep

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“…Figure 1a The Au 3+ ions can interact with the hexagon ring of CNTs, preferably either at the corners (top left/bottom right) or at the center of the CNTs. 24 Figure 1b,c represents the control experiment of the electrodeposition of AuNPs and MWCNTs. Astoundingly, yellowish-green luminescence is noticeable while the electrochemical deposition conditions of the MWCNTs have been altered, which includes a number of sweeps up to 1000 cycles, applied potential (E p ∼ 2 → −2 V) accompanied with modification of the typical electrolytic solution comprising TBATFB, as described in Section S6 (inset of Figure 1c).…”

Section: Probe Surface Configurationmentioning

confidence: 99%

Electropotential-Inspired Star-Shaped Gold Nanoconfined Multiwalled Carbon Nanotubes: A Proof-of-Concept Electrosensoring Interface for Lung Metastasis Biomarkers

Bhattacharjee

George

Shim

et al. 2022

ACS Appl. Bio Mater.

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Herein, an innovative way of designing a star-shaped gold nanoconfined multiwalled carbon nanotube-engineered sensoring interface (AuNS@MWCNT//GCE) is demonstrated for quantification of methionine (MTH); a proof of concept for lung metastasis. The customization of the AuNS@MWCNT is assisted by surface electrochemistry and thoroughly discussed using state-of-the-art analytical advances. Micrograph analysis proves the protrusion of nanotips on the surface of potentiostatically synthesized AuNPs and validates the hypothesis of Turkevich seed (AuNP)-mediated formation of AuNSs. In addition, a facile synthesis of electropotential-assisted transformation of MWCNTs to luminescent nitrogen-doped graphene quantum dots (N d -GQDs avg. ∼4.3 nm) is unveiled. The sensor elucidates two dynamic responses as a function of C MTH ranging from 2 to 250 μM and from 250 to 3000 μM with a detection limit (DL) of ∼0.20 μM, and is robust to interferents except for tiny response of a similar −SH group bearing Cys (<9.00%). The high sensitivity (0.44 μA•μM −1 • cm −2 ) and selectivity of the sensor can be attributed to the strong hybridization of the Au nanoparticle with the sp 2 C atom of the MWCNTs, which makes them a powerful electron acceptor for Au−SH−MTH interaction as evidenced by density functional theory (DFT) calculations. The validation of the acceptable recovery of MTH in real serum and pharma samples by standard McCarthy− Sullivan assay reveals the holding of great promise to provide valuable information for early diagnosis as well as assessing the therapeutic consequence of lung metastasis.

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“…We selected four zigzag CNTs with chirality (3, 0), (4, 0), (5, 0) and (8, 0). Results Metallic [15,20] (4, 0) Metallic 3.37 32 Zigzag M Metallic [16] (5, 0) Metallic 4.10 40 Zigzag M Metallic [15] (8, 0) Semiconductor 6.36 32 Zigzag S2-0.598 0.571 [21] 0.664 [22] Table 2. Properties of pristine CNT data.…”

Section: -1-2 Zigzag Cntsmentioning

confidence: 99%

Biosensors based on carbon nanotubes and carbon nano-rings: A DFT study

Monavari

Marsusi

Memarian

et al. 2022

Preprint

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We investigate the effect of glycoproteins on the optical properties of carbon nanotubes (CNTs) and carbon nanorings (CRNs), using density functional theory (DFT). Long rang correlation interactions are added by introducing van der Waals interaction. Our results show that the electronic and optical properties of both these materials are influenced by glycoprotein, which depends on their chirality and size. DFT can be used to predict the desired chirality and size of these nanomaterials. According to our outcomes, the predicted CNTs and CRNs may be chosen as the best sensitive and suitable candidates to use as bio-sensor materials.

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A comparative study of the interaction of nickel, titanium, palladium, and gold metals with single-walled carbon nanotubes: A DFT approach

Cited by 12 publications

References 12 publications

Origin of n type properties in single wall carbon nanotube films with anionic surfactants investigated by experimental and theoretical analyses

Origin of n type properties in single wall carbon nanotube films with anionic surfactants investigated by experimental and theoretical analyses

Electropotential-Inspired Star-Shaped Gold Nanoconfined Multiwalled Carbon Nanotubes: A Proof-of-Concept Electrosensoring Interface for Lung Metastasis Biomarkers

Biosensors based on carbon nanotubes and carbon nano-rings: A DFT study

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