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Systematic study of the lowest energy states of Aun (n=1–4) using DFT

✍ Scribed by Jorge M. Seminario; James M. Tour

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
229 KB
Volume
65
Category
Article
ISSN
0020-7608

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✦ Synopsis

A density functional theory study of Au, Au , Au , and Au is 2 3 4 performed focusing on the study of gold tips or contacts of interest in investigations of molecular-scale electronics. The ground state for the four systems corresponds to the one with the lowest multiplicity, and the ordering of energies follows the multiplicity in all cases. It is found that the tetrahedral geometry of Au is not the preferred one for the 4 lowest spin states with neutral charge, but is the preferred one for charged systems. The ionization potential and electron affinities for the four systems were also obtained. A Ž . qualitative interpretation of the Kohn᎐Sham highest occupied molecular orbital HOMO Ž . and lowest unoccupied molecular orbital LUMO orbitals is given based on the present calculations.

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