Raul Mendoza-Báez

Mr. Raul Mendoza-Báez


Research Focus & Metrics

Academic Career Length

5Years (2022-Present)

(Calculated once Scilit publication data is synced: current year − year of first publication + 1)

Representative Publications

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9 May 2022 in Symmetry
Verified
Journal Article
Open access
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DGDolores Garcia-Toral
Dolores Garcia-Toral
RMRaul Mendoza-Báez
Raul Mendoza-Báez
ECErnesto Chigo-Anota
Ernesto Chigo-Anota
AFAntonio Flores-Riveros
Antonio Flores-Riveros
VBVíctor Manuel Vázquez Báez
Víctor Manuel Vázquez Báez
JRJuan Francisco Rivas-Silva
Juan Francisco Rivas-Silva
Based on the Density Functional Theory (DFT) calculations, we analyze the structural and electronic properties of boron phosphide nanotubes (BPNTs) as functions of chirality. The DFT calculations are performed using the M06-2X method in conjunction with the 6-31G(d) divided valence basis set. All nanostructures, (n,0) BPNT (n = 5–8, 10, 12, 14) and (n,n) BPNT (n = 3–11), were optimized minimizing the total energy, assuming a non-magnetic nature and a total charge neutrality. Results show that the BPNT diameter size increases linearly with the chiral index “n” for both chiralities. According to the global molecular descriptors, the (3,3) BPNT is the most stable structure provided that it shows the largest global hardness value. The low chirality (5,0) BPNT has a strong electrophilic character, and it is the most conductive system due to the small |HOMO-LUMO| energy gap. The chemical potential and electrophilicity index in the zigzag-type BPNTs show remarkable chirality-dependent behavior. The increase in diameter/chirality causes a gradual decrease in the |HOMO-LUMO| energy gap for the zigzag BPNTs; however, in the armchair-type BPNTs, a phase transition is generated from a semiconductor to a conductor system. Therefore, the nanostructures investigated in this work may be suggested for both electrical and biophysical applications.