| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374326 | Chemical Physics | 2012 | 13 Pages |
Abstract
⺠DFT studies of SCH2COOH-, SCH2CH2CO2H-, and SCH2CH2NH2-capped small NPs performed. ⺠Significant structural distortions of NP core occur. ⺠Bridge formation, carboxyl oxygen coordination, and hydrogen bonds are the sources of distortion. ⺠All three ligands destabilize the NP HOMOs and either stabilize or destabilize their LUMOs. ⺠All capping groups cause noticeable red shifts for n = 4 and mostly blue shifts for n = 6.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Emmanuel Lim, Aleksey E. Kuznetsov, David N. Beratan,