Linked Life Data

18376914

Source:http://linkedlifedata.com/resource/pubmed/id/18376914

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
12
pubmed:dateCreated
2008-4-1
pubmed:abstractText
Quantum theoretical calculations are presented for CO attached to charged and neutral Au and Au(2) with the aim to test the performance of currently applied density functional theory (DFT) by comparison with accurate wave-function based results. For this, we developed a compact sized correlation-consistent valence basis set which accompanies a small-core energy-consistent scalar relativistic pseudopotential for gold. The properties analyzed are geometries, dissociation energies, vibrational frequencies, ionization potentials, and electron affinities. The important role of the basis-set superposition error is addressed which can be substantial for the negatively charged systems. The dissociation energies decrease along the series Au(+)-CO, Au-CO, and Au(-)-CO and as well as along the series Au(2)(+)-CO, Au(2)-CO, and Au(2)(-)-CO. As one expects, a negative charge on gold weakens the carbon oxygen bond considerably, with a consequent redshift in the CO stretching frequency when moving from the positively charged to the neutral and the negatively charged gold atom or dimer. We find that the different density functional approximations applied are not able to correctly describe the rather weak interaction between CO and gold, thus questioning the application of DFT to CO adsorption on larger gold clusters or surfaces.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:chemical
pubmed:status
MEDLINE
pubmed:month
Mar
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
28
pubmed:volume
128
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
124302
pubmed:meshHeading
pubmed:year
2008
pubmed:articleTitle
The adsorption of CO on charged and neutral Au and Au2: a comparison between wave-function based and density functional theory.
pubmed:affiliation
Center of Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University (Auckland Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand. p.a.schwerdtfeger@massey.ac.nz
pubmed:publicationType
Journal Article, Comparative Study, Research Support, Non-U.S. Gov't