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

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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.
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Keywords: BASIN-HOPPING; DENSITY FUNCTIONAL THEORY; MOLYBDENUM NANOWIRE; PARTIAL DENSITY OF STATE; PENALTY FUNCTION

Document Type: Research Article

Publication date: August 1, 2016

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  • Science of Advanced Materials (SAM) is an interdisciplinary peer-reviewed journal consolidating research activities in all aspects of advanced materials in the fields of science, engineering and medicine into a single and unique reference source. SAM provides the means for materials scientists, chemists, physicists, biologists, engineers, ceramicists, metallurgists, theoreticians and technocrats to publish original research articles as reviews with author's photo and short biography, full research articles and communications of important new scientific and technological findings, encompassing the fundamental and applied research in all latest aspects of advanced materials.
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