Citation: GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, LI Ru-Hu. Surface-Enhanced Raman Spectra of Aflatoxin B1 Adsorbed on Silver Clusters[J]. Acta Physico-Chimica Sinica doi: 10.3866/PKU.WHXB201205311 shu

Surface-Enhanced Raman Spectra of Aflatoxin B1 Adsorbed on Silver Clusters

1.
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P. R. China

Received Date: 9 April 2012
Available Online: 31 May 2012
Fund Project: 国家自然科学基金(10974161, 11174237) (10974161, 11174237) 中央高校基本科研业务费专项基金(SWJTU09CX079, 2010ZT06) (SWJTU09CX079, 2010ZT06)西南交通大学优秀学生资助项目(2010XS43)资助 (2010XS43)

The structures, surface-enhanced Raman scattering (SERS), and pre-resonance Raman spectra (SERRS) of Aflatoxin B₁ (AFB₁)-Ag_n (n=2, 4, 6) complexes were calculated using density functional theory (DFT) with the B3LYP/6-311G(d, p) (C, H, O)/LanL2DZ (Ag) basis set. The results show that the SERS enhancement factors were about 10²-10³ for the AFB₁-Ag_n (n=2, 4, 6) complexes, respectively. This is due to the C＝O stretch of the pyran ring and the larger static polarizability of the three complexes. The SERS spectra were consistent with the experimental results. The SERRS spectra of the three complexes were obtained by excitation at 407.5, 446.2, and 411.2 nm, which were close to the electronic excitation energy of absorption spectra as determined by time-dependent density functional theory (TDDFT). The SERRS enhancement factors caused by the charge-transfer excitation resonance were about 10⁴, which corresponds to the Ag―O stretching.
- Density functional theory,
- Aflatoxin B₁,
- Complexes AFB₁-Ag_n (n＝2, 4, 6),
- Surface-enhanced Raman scattering,
- Surface-enhanced resonance Raman spectrum
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