期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 114, 期 33, 页码 8858-8863出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp1025174
关键词
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资金
- Kansas State University
- University Small Research Grant
- Air Force Office of Scientific Research (AFOSR)
- Defense Advanced Research Projects Agency (DARPA) [FA9550-09-1-0451]
Density functional calculations at the BP86/TZP level of theory are employed to examine the structures, binding energies, and vibrational frequencies of HCN-Ag-20 and CN--Ag-20 complexes Excited states are calculated using time-dependent density functional theory. A short time approximation for the perturbed density matrix and an empirical damping factor are employed to calculate surface-enhanced Raman scattering (SERS) intensities that account for both chemical and electromagnetic enhancement effects. Chemical effects provide 1-2 orders of magnitude enhancement, whereas electromagnetic effects yield up to 6 orders of magnitude enhancement for CN- or 5 for HCN. The structures and SERS enhancement factors suggest that multiple bonding configurations may be observed in experiment.
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