Electronic and Structural Properties of Ultrathin Molybdenum Nanowires by Density Functional Theory Calculations

摘要

The simulated annealing basin-hopping (SABH) method incorporating the penalty function was used to predict the lowest-energy structures for ultrathin molybdenum (Mo) nanowires of different sizes. These predicted structures indicate that molybdenum one-dimensional structures at this small scale do not possess bulk cubic centered (BCC) configuration as in bulk molybdenum material. In order to analyze the relationship between multi-shell geometries and electronic transfer, the electronic and structural properties of molybdenum wires and tubes, including partial density of state (PDOS) and band structures, were determined and analyzed by quantum chemistry calculations. In addition, in order to understand the application feasibility of these nanowires and tubes on nano-devices such as field emitters or chemical catalysts, the electronic stability of these ultrathin molybdenum nanowires was also investigated by density functional theory (DFT) calculations. Furthermore, a bonding match model as well as the bond orders are proposed and calculated to interpret the electronic properties of these nanostructures.