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Systematic study of the lowest energy states of Au n ( n =1–4) using DFT
Author(s) -
Seminario Jorge M.,
Tour James M.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)65:5<749::aid-qua41>3.0.co;2-t
Subject(s) - molecular orbital , homo/lumo , multiplicity (mathematics) , ionization energy , atomic orbital , density functional theory , ionization , atomic physics , chemistry , non bonding orbital , physics , electron , molecule , computational chemistry , ion , quantum mechanics , geometry , mathematics , organic chemistry
A density functional theory study of Au, Au 2 , Au 3 , and Au 4 is 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 4 is not the preferred one for the 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 qualitative interpretation of the Kohn–Sham highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) orbitals is given based on the present calculations. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65 : 749–758, 1997