Exploring at nanoscale from first principles

• Systems at the nanoscale can exhibit distinctive and unexpected properties in electrical, magnetic, mechanical, and chemical aspects. Understanding these properties not only is of importance from the fundamental scientific view but also offers great opportunities for future applications. Theoretical calculations can provide important information to interpret, modify, and predict the novel properties of objects at the nanoscale and therefore play a significant role in the process of exploring the nano world. In this review, six different areas are briefly presented, namely, prediction of new stable structures, modi. cation of properties (especially the electronic structures), design of novel devices for applications, the structures and catalytic effects of clusters, the mechanical and transport properties of gold nanowires, and improvement of materials for hydrogen storage. Based on these examples, we show what can be done and what can be found in the investigations of nanoscale systems with participation of theoretical calculations.

Ämnesord

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

first-principles calculations

nanostructures

electronic structures

design of novel devices

catalytic effects of clusters

gold nanowires

hydrogen storage

Physics

Fysik

Publikations- och innehållstyp

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