Under ab initio computations, several new inorganic electride compounds with high stability,
M@ x-Al12N12 (M= Li, Na, and K; x= b 66, b 64, and r 6), were achieved for the first time by …

The exohedral do** of a first row transition metal atom (M) on Al12N12 nanocages was
performed for assessing the geometric, thermodynamic, electronic and nonlinear optical …

This book deals with the theoretical and computational simulation of monoperiodic
nanostructures for different classes of inorganic substances. These simulations are related …

The static dielectric response of C 60, C 180, C 240, C 540, C 720, C 960, C 1500, and C
2160 fullerenes is characterized by an all-electron density functional method. First, the …

The authors predict that for the Ge n Co (n= 1–13) clusters the magnetic moment does not
quench, which is dark contrast to the previous results with transition-metal-doped Si n …

Following our recent work which revealed that the lowest-energy structures of (Zn O) n (n= 9–
18) follow cage and tube structural growth patterns with stacks of small subunits of (Zn O) 2 …

The structures and stabilities of (Al2O3) n (n= 1–10 and 30) clusters were studied by means
of first principles calculations. The calculated results reveal that the global minima of small …

The adsorption of H 2 on B 24 N 24, Al 24 N 24 and B 12 Al 12 N 24 clusters is studied by
density functional theory calculations. Typical candidate isomers of B 24 N 24, Al 24 N 24 …

The influence of carbon do** (C-do**) on the electrostatic properties of the (10, 0)
zigzag aluminum nitride nanotube (AlNNT) is studied by density functional (DFT) …

Four models of single-walled AlN nanotubes (NTs), which possess (i) two different chiralities
(armchair or zigzag type) and (ii) two different uniform diameters for both types of NTs (1 or 6 …