AlSi2P nanotubes: a theoretical study

作者：Ghafouri Reza^*; Ektefa Fatemeh; Zahedi Mansour

来源：Structural Chemistry, 2016, 27(2): 525-533.

DOI：10.1007/s11224-015-0580-1

• AlSi2P nanotubes
• Binding energy
• DFT
• NPA

The geometry, stability, and structural properties of single-walled AlSi2P nanotubes were investigated by the first-principles density functional calculations. Considering different arrangements of AlP and SiSi units, three types of zigzag (ZZ-1, ZZ-2, and ZZ-3) (n, 0), n = 3, 4, and 5, and two types of armchair (AC-1 and AC-2) (n, n) AlSi2P nanotubes, n = 4, 5, and 6, were constructed. The present calculations show that, in general, there is a tendency toward the formation of alternate -Si-Si- and -Al-P- chains in the most stable AlSi2P nanotubes. Due to the high tendency of P and Si atoms to adopt sp (3) hybridization, silicon and phosphorus atoms somewhat pop outward, while Al atoms prefer stable sp (2) hybridization and form planar structure on the tube surface. Such structural features in the optimized geometry of the AlSi2P nanotubes lead to amazing structures such as the periodic bamboo-like structure of the ZZ-1(n, 0) AlSi2P nanotubes and "polygonal" cross section in the ZZ-3(n, 0) and AC-1(n, n) AlSi2P nanotubes. It is expected that the high point charges calculated on Al atoms, ranging from +0.839 to +1.021, and P atoms, ranging from -0.561 to -0.949, establish an overall charge transfer on the surface of nanotubes.
AlSi2P nanotubes.

• 出版日期2016-4