Exploring at nanoscale from first principles

doi:10.1007/s11467-009-0057-z

Front. Phys.

0, Vol.

Issue () : 256-268 https://doi.org/10.1007/s11467-009-0057-z

REVIEW ARTICLE

Exploring at nanoscale from first principles

Qiang FU (付强)^1,2, Lan-feng YUAN (袁岚峰)¹, Yi LUO (罗毅)^1,2, Jin-long YANG (杨金龙)¹(

)

1. Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China; 2. Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden

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Abstract

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, modification 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.

Keywords first-principles calculations nanostructures electronic structures design of novel devices catalytic effects of clusters gold nanowires hydrogen storage

Corresponding Author(s): null,Email:jlyang@ustc.edu.cn

Issue Date: 05 September 2009

Cite this article:

Qiang FU (付强),Lan-feng YUAN (袁岚峰),Yi LUO (罗毅), et al. Exploring at nanoscale from first principles[J]. Front. Phys. , 0, (): 256-268.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-009-0057-z
https://academic.hep.com.cn/fop/EN/Y0/V/I/256

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