A Density Functional Theory Study of the Reconstruction of Gold (111) Surfaces | Zendy

E. Torres | Zendy; Gino A. DiLabio | Zendy

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A Density Functional Theory Study of the Reconstruction of Gold (111) Surfaces

Author(s) -

E. Torres,

Gino A. DiLabio

Publication year - 2014

Publication title -

the journal of physical chemistry c

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.401

H-Index - 289

eISSN - 1932-7455

pISSN - 1932-7447

DOI - 10.1021/jp411368v

Subject(s) - surface reconstruction , surface (topology) , density functional theory , unit (ring theory) , materials science , crystallography , chemistry , geometry , computational chemistry , mathematics , mathematics education

We studied (p \ud7 \u221a3) gold (111) surface reconstructions within the DFT/PW91 approximation. Our findings clearly show that the reconstruction is energetically favorable in unreconstructed surfaces equal to or larger than the unit cell of the final reconstructed surface. Reconstructions in surfaces smaller than \u223c2.95 nm in the [11\u3040] direction are not more stable than the unreconstructed surface, and this may explain why (p \ud7 \u221a3) type reconstructions have not been observed in subnanometer gold particles. We found that reconstructions with (22 \ud7 \u221a3) and (23 \ud7 \u221a3) unit cells, usually reported in experiments, are isoenergetic.Peer reviewed: YesNRC publication: Ye

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