Physics – Condensed Matter – Materials Science
Scientific paper
2002-03-21
International Journal of Nanoscience 2002, 1(2): 159-169
Physics
Condensed Matter
Materials Science
11 pages, 5 figures
Scientific paper
The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles of $140^o$ and $60^o$. The evolution of electronic structures of the Al chain as a function of structural phase transition has been investigated. The relationship between electronic structure and geometric stability is also discussed. The 2p bands in the Al nanowire are shown to play a critical role in its stability. The effects of density functionals (GGA and LDA) on cohesive energy and bond length of Al nanostructures (dimmer, chains, and monolayers) are also examined. The link between low dimensional 0D structure (dimmer) to high dimensional 3D bulk Al is estimated. An example of optimized tip-suspended finite atomic chain is presented to bridge the gap between hypothetical infinite chains and experimental finite chains.
Huan C. H. A.
Wang Hui-Qiong
Wee Andrew T. S.
Zheng Jin-Cheng
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