A novel potential: the interlayer potential for the fcc (111) plane family.

We propose a novel interlayer potential, which is different from usual interatomic potentials. The interlayer potential represents the interaction between atomic layers in a layered material. Based on the Chen-Möbius inversion method in combination with ab initio calculations, the interlayer interactions are obtained for the face centered cubic (fcc) (111) planes.

Density functional study of CO adsorbed on MnN (N = 2-8) clusters.

The geometry, electronic structure, magnetism, and adsorption properties of one CO molecule on the Mn(N) (N = 2-8) clusters have been investigated based on the density functional theory (DFT) with the spin polarized generalized gradient approximation. It is found that the CO molecule adsorbs on the atop site for N = 2, 4, 7, 8 and on the bridge site for N = 3, 5, 6. The results of the calculated second-order energy differences of bare Mn(N) cluster indicate that the Mn(3), Mn(6), and Mn(8) clusters have relatively low stability.

The competition of double-, four-, and three-ring tubular B(3n) (n = 8-32) nanoclusters.

The geometry and electronic properties of three-ring tubular B(3n) clusters (n = 8-32) are studied systematically with the density functional theory. It is composed of three staggered rings with the diameter of the middle ring larger than those of the two outer rings. With the increase in boron atom numbers, the three-ring tubular clusters are energetically more stable than the double-ring and four-ring tubular clusters and the buckled sheet clusters with hexagon holes.

No quenching of magnetic moment for the GenCo (n=1-13) clusters: first-principles calculations.

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) clusters. It may be due to the unpaired electrons of the Co atom in the clusters. For the ground state structures of the Ge(n)Co (n>or=9) clusters, the Co atom completely falls into the center of the Ge outer frame, forming metal-encapsulated Ge(n) cages.