Abstract
The electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au(111) electrodes were studied. The first principles density functional calculations with a slab geometry were used. The behavior of the local density of electronic states (LDOS) for benzene-, dibenzene-, and xylyl-dithiol molecules was analyzed.
Original language | English (US) |
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Pages (from-to) | 6729-6735 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 13 |
DOIs | |
State | Published - Oct 1 2003 |
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry