DFT calculations of vibrational spectra and nonlinear optical properties for MgO nanotube clusters

Adsorption of sarin on MgO nanotubes: Role of doped and defect sites

“…All these distances are smaller than those in bulk MgO (2.132 Å). The length of the nanotube is 5.929 Å, in close agreement with a previous study [42]. There are two kinds of coordination sites available on the surface of the nanotube, i.e., edge 3c and planar surface 4c sites, and all ions are present on the surface.…”

“…In recent years, there have been several theoretical studies on structural, electronic and adsorption properties of the MgO nanotube [37][38][39][40][41][42][43][44]. In our previous work [45,46], we had observed that the reactive (MgO) 12 species is not a cubic bulk-like structure, but a nanotube.…”

The Importance of the DFT method on the computation of the second hyperpolarizability of semiconductor clusters of increasing size: A critical analysis on prolate aluminum phosphide clusters

“…Motivated by the lack of information in this subject, which in the case of cluster hyperpolarizabilities18, 19 sometimes might prove misleading, we make an attempt in this work to increase our knowledge about the performance of various DFT functionals in the computation of the second hyperpolarizabilities of semiconductor clusters of increasing size. First, we shall document whether the incorrect behavior of the conventional DFT methods in the computation of the second hyperpolarizability of prolate clusters holds for other kind of pure and hybrid DFT functionals.…”

Effect of the intramolecular hydrogen bond on the spectral and optical properties in chitosan oligosaccharide

“…5(c). Inorganic nanotubes [20] show a strong regular oscillation in dipole moment with the growth of nanotubes, besides, the mean dipole polarizability (per atom) decreases with the cluster size increasing. We find that the m and α between inorganic nanotubes and chitosan oligosaccharide respectively have obvious difference.…”

“…Nanosystem has its own special properties, such as the size effect and the anisotropy [14][15][16][17]. Liang Chen et al [18][19][20] studied the IR frequency shift of SiO 2 and MgO inorganic nanotube clusters in the growth process, and they found this kind of nanomaterial exist obvious size effect and nonlinear optical properties. In the previous work, we also research the growth process of oligopeptide chains about the physical and chemical properties, especially the size effect of infrared spectra has been discussed [21][22][23][24].…”