Abstract
Using density functional theory, this work presents a comprehensive analysis of nonresonant surface-enhanced Raman scattering enhancement of pyridine on M@Ag12 (M = V−, Nb−, Ta−, Cr, Mo, W, Mn+, Tc+, Re+). Computational results indicate that the chemical enhancement of pyridine on M@Ag12 is closely associated with the charge properties of silver-caged clusters. Pyridine on negative clusters exhibits the strongest chemical enhancement with a factor of about 103, while the chemical enhancement is only about 102 for pyridine on neutral clusters and 10 for pyridine on positive clusters. The polarizability analyses elucidate the nature of the chemical enhancement that delocalized electrons of negative adsorption systems occupy higher molecular orbitals than those of neutral and positive adsorption systems, which can lead to stronger nonresonant chemical enhancement.
| Original language | English |
|---|---|
| Pages (from-to) | 3904-3909 |
| Journal | Journal of Electronic Materials |
| Volume | 46 |
| Issue number | 7 |
| DOIs | |
| Publication status | Published - Jul 2017 |
Funding
The work described in this paper was supported by grants from the National Natural Science Foundation of China under Grant Nos. 11374004 and 30870533, and the Research Grants Council of Hong Kong Special Administration Region (Hong Kong SAR, Project No. CityU 103812). Z.W. also acknowledges the support of the High Performance Computing Center (HPCC) of Jilin University.
Research Keywords
- Silver-caged clusters
- nanoalloys
- SERS
- DFT
- ENHANCED RAMAN-SCATTERING
- EFFECTIVE CORE POTENTIALS
- MOLECULAR CALCULATIONS
- DIATOMIC CLUSTERS
- MECHANISM
- NANOPARTICLES
- SPECTRA
- AG
- TUNABILITY
- ELECTRODE