supported by the National Natural Science Foundation of China (Grant No. 51071098);the State Key Development for Basic Research of China (Grant No. 2010CB631002)
By using the first-principles calculations,we have systematically investigated the adsorption of atomic oxygen on Cu(111) surface for a wide range of coverages Θ(from 0.11 to 1.00 ML) and adsorption sites.We found th...
supported by the National Natural Science Foundation of China (Grant No. 51071098);the State Key Development for Basic Research of China (Grant No. 2010CB631002)
By using first-principles calculations,we have systematically investigated the structural stability and electronic properties of a single oxygen atom adsorbed on the surface of foursquare Cu nanowires for a wide range...
supported by the National Natural Science Foundation of China (Grant No. 51071098);the State Key Development for Basic Research of China (Grant No. 2010CB631002)
We have performed the first-principles calculations onto the structural,electronic and magnetic properties of seven 3d transition-metal(TM=V,Cr,Mn,Fe,Co,Ni and Cu) atom substituting cation Zn in both zigzag(10,0) and ...
Project supported by the State Key Development for Basic Research of China (Grant No. 2010CB631002);the National Natural Science Foundation of China (Grant No. 51071098)
Under the generalized gradient approximation, the electronic structures and magnetic properties of Fe(1-x)Cox alloy nanowires encapsulated inside zigzag (10,0) carbon nanotubes (CNTs) are investigated systematic...