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Using the relativistic all-electron density-functional calculations on theAuN (N=2-26) in the generalized gradient approximation, combined with theguided simulated annealing, we have found that the two- to three-dimensionalstructural transition for AuN occurs between N=13 and 15, and the AuN (16<= N<=25) prefer also the pyramid-based bulk fragment structures in addition to theAu20. More importantly, the tubelike structures are found to be the most stablefor Au24 and Au26, offering another powerful structure competitor with otherisomers, e.g., amorphous, bulk fragment, and gold fullerene. The mechanism tocause these unusual AuN may be attributed to the stronger s-d hybridization andthe d-d interaction enhanced by the relativistic effects.Comment: 12 pages and 3 figure

physical review. b, condensed matter and materials physics

Bulk fragment and tubelike structures of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi>Au</mml:mi><mml:mi>N</mml:mi></mml:msub></mml:mrow></mml:math><mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>(</mml:mo><mml:mi>N</mml:mi><mml:mo>=</mml:mo><mml:mn>2</mml:mn><mml:mtext>−</mml:mtext><mml:mn>26</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>

Bulk fragment and tubelike structures ofAuN(N=2−26)