Rongwu Li

Activated molecular adsorption of CO on the Be(0001) surface: A density-functional theory study

Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small energy barriers. The most stable adsorption state is found to be the one at the surface fcc hollow site, and the one at the surface top site is the adsorption state that has the smallest energy barrier. Based on electronic structure analysis, we further reveal that during the molecular adsorption, the

Magnetic coupling properties of Mn-doped AlN nanowires: First-principles calculations

5\sigma

Fuzzy cluster analysis of the provenance of ancient Yaozhou porcelain body

bonding and

The Raw Material Sources and Nondestructive Identification Study of the Blue and White Porcelain Made in Jiajing Official Kiln and Dehua Housuo Kiln

2\pi

The provenance study of Chinese ancient architectonical colored glaze by INAA.

antibonding orbitals of CO hybridize with

Provenance study of ancient Chinese Yaozhou porcelain by neutron activation analysis

s

Topological mid-gap states of px+ipy topological superconductor with vortex square superlattice

and

ADSORPTION PROPERTIES OF N2 ON Be(0001) SURFACE: A FIRST-PRINCIPLES CALCULATION

p_z

Neutron activation analysis and Mossbauer spectroscopy research on coloring mechanism of Chinese Ru porcelain

electronic states of Be, causing electrons to transfer from CO to Be.

The study of ancient porcelain of Hutian kiln site from Five dynasty (902–979) to Ming dynasty (1368–1644) by INAA

Abstract Based on first-principles within the framework of the density functional theory, we have studied the magnetic coupling properties of Mn-doped AlN nanowires. By analyzing the results of different Mn-doped AlN nanowires, we found that for the passivated nanowire, ferromagnetic state is more stable, while for the unpassivated nanowire, the favorable state transits into anti-ferromagnetic state, which can be well explained by the band coupling model. The results indicate that the degree of surface passivation of dangling bonds is an important factor in the magnetic properties of doped nanowires.