New Cap-Holed AlP, GaP, and InP Nanotubes.

The structural, vibrational, and electronic properties of new inorganic X-phosphide nanotubes (-XPNT), with X = Al, Ga, or In and chirality of (5,5), are investigated. These new NTs display ends, with the 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.