Linked Life Data

16089487

Source:http://linkedlifedata.com/resource/pubmed/id/16089487

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
8
pubmed:dateCreated
2005-8-10
pubmed:abstractText
Inelastic electron tunneling spectroscopy (IETS) is a powerful experimental tool for studying the molecular and metal contact geometries in molecular electronic devices. A first-principles computational method based on the hybrid density functional theory is developed to simulate the IETS of realistic molecular electronic devices. The calculated spectra of a real device with an octanedithiolate embedded between two gold contacts are in excellent agreement with recent experimental results. Strong temperature dependence of the experimental IETS spectra is also reproduced. It is shown that the IETS is extremely sensitive to the intramolecular conformation and the molecule-metal contact geometry changes. With the help of theoretical calculations, it has finally become possible to fully understand and assign the complicated experimental IETS and, more importantly, provide the structural information of the molecular electronic devices.
pubmed:language
eng
pubmed:journal
pubmed:citationSubset
IM
pubmed:status
MEDLINE
pubmed:month
Aug
pubmed:issn
1530-6984
pubmed:author
pubmed:issnType
Print
pubmed:volume
5
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
1551-5
pubmed:dateRevised
2006-11-15
pubmed:meshHeading
pubmed:year
2005
pubmed:articleTitle
First-principles simulations of inelastic electron tunneling spectroscopy of molecular electronic devices.
pubmed:affiliation
Theoretical Chemistry, Royal Institute of Technology, AlbaNova, S-106 91 Stockholm, Sweden, and National Lab for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, China.
pubmed:publicationType
Journal Article, Research Support, Non-U.S. Gov't, Evaluation Studies