The structure and infrared vibration of silica nanotubes with anhydrous structure (SiO2-NTs)
and hydrogen-capped structure (SiO2-WNTs) were investigated using density-functional …

Four-, six-, and eight-membered ring silica nanotubes at temperatures from 300 K to 1600 K
are relaxed by classical molecular dynamics simulations with three potential models. The …

The structural characters and the possible synthetic routes of the hypothetical silica
nanotubes (NTs) have been explored by using first-principles calculations. Silica nanorings …

Novel Al-doped six-membered ring silica nanotubes have been studied by using density
functional theory. Four different Al-doped silica nanotubes are taken into account. The …

In the last decade several molecular computational procedures, quantum and classic,
became a reliable tool for molecular design and interpretations of experimental data. The …

Fully coordinated ultrathin silica nanotubes are derived by performing first-principles
calculations. The nanotubes are well ordered and are of three magic configurations, quite …

Silica nanowires are expected to possess structural diversity like bulk silica. We modeled
three silica nanowires based on the side-shared two-membered rings, spiro-united two …

Even though silicon nanotubes have never been observed, this paper attempts to establish
the theoretical similarities and differences between Si and C structures. Through the use of …

The ground-state structures of silica clusters (SiO2) n for n= 1− 8 were studied by performing
calculations at the B3LYP/6-311+ G (d) level of density functional theory. The results indicate …

Novel organic–inorganic hybrid nanotubes containing silica and ethane (EtSNT), ethylene
(ESNT) and acetylene (ASNT) units, as well as brominated ESNT (Br-ESNT) and glycine …