Structural and electronic properties of FeCl<sub>3</sub> and CrO<sub>3</sub> interacting with GaP nanotubes from DFT calculations

Caetano, Caio Vinícius; Guerini, S.; Silva, Augusto César Azevedo; Júnior, Jaldyr de Jesus Gomes Varela

doi:10.1039/d1nj01416a

Cited by 1 publication

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“…The structural, electronic, magnetic, and reactivity properties of GaPNTs in the armchair and zigzag chirality have been investigated by computational chemistry. Results indicate varied and interesting applications such as drug delivery, particularly for 5-fluorouracil, hydrogen storage, as well as in the fabrication of spintronic and nanoelectronic devices. − AlPNTs have been studied and characterized computationally for the first time by Lisenkov et al The use of these NTs as hydrazine sensors for biomedical applications and as sensors of toxic gases such as acrolein and hydrogen sulfide has been investigated. − On the other hand, the inclusion of transition metals (Co, Ni, Mn) in the structure of AlPNTs allows modulating their electronic and magnetic properties . Another example of NTs is that concerned with the InPNTs.…”

Section: Introductionmentioning

confidence: 99%

New Cap-Holed AlP, GaP, and InP Nanotubes

Mendoza-Báez,

García-Toral,

Rivas-Silva

et al. 2024

ACS Omega

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The structural, vibrational, and electronic properties of new inorganic X-phosphide nanotubes (ch-XPNT), with X = Al, Ga, or In and chirality of (5,5), are investigated. These new NTs display cap-hole ends, with the cap-hole features induced by the nonpassivated ends. Studies are based on density functional theory (DFT) using the M06-2X, PBE, and B3LYP functionals together with the LanL2DZ basis set. All nanostructures have been relaxed by minimizing the total energy, assuming a nonmagnetic nature and a total neutral charge. Note that the cap-hole NTs are terminated by a 10-atom ring, which in turn favors the geometrical ordering and yields stable structures. The (5,5) ch-XPNT are highly electrophilic and nonpolar, in addition to having high solvation energy values. Let us remark that solvation energies are produced by the intermolecular forces that involve the induced dipoles. Structural and vibrational results show that the X−P bonds are single bonds. Finally, results suggest that the inorganic nanotubes are structurally stable with semiconductor features, which means that their functionalization may yield interesting future applications.

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Section: Introductionmentioning

confidence: 99%

New Cap-Holed AlP, GaP, and InP Nanotubes

Mendoza-Báez,

García-Toral,

Rivas-Silva

et al. 2024

ACS Omega

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Structural and electronic properties of FeCl₃ and CrO₃ interacting with GaP nanotubes from DFT calculations

Abstract: Transition from semiconducting to metallic state in gallium phosphide nanotubes.

Cited by 1 publication

References 30 publications

New Cap-Holed AlP, GaP, and InP Nanotubes

New Cap-Holed AlP, GaP, and InP Nanotubes

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Structural and electronic properties of FeCl3 and CrO3 interacting with GaP nanotubes from DFT calculations

Abstract: Transition from semiconducting to metallic state in gallium phosphide nanotubes.

Cited by 1 publication

References 30 publications

New Cap-Holed AlP, GaP, and InP Nanotubes

New Cap-Holed AlP, GaP, and InP Nanotubes

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Structural and electronic properties of FeCl₃ and CrO₃ interacting with GaP nanotubes from DFT calculations