Table 1 Energies of the singlet (ES) and triplet (ET) spin-multiplicity states for the studied nanotubes, calculated at PBE-PBE/6-311G* level of theory, and with applying PBC.

From: Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes

Nanotube

ES (a.u.)

ET (a.u.)

ES-ET (eV)

BNNT(5,5)

− 3184.982228

− 3184.815362

− 4.54

BNNT(Al)

− 3402.401335

− 3402.253616

− 4.02

BNNT(Ga)

− 5082.687487

− 5082.551242

− 3.71

BNNT(P)

− 3471.367688

− 3471.220900

− 3.99

BNNT(As)

− 5363.595038

− 5363.451449

− 3.91

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