TDDFT investigation of surface-enhanced raman scattering of HCN and CN ~- on Ag_(20)

Brewer K.E.; Aikens C.M.

首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >TDDFT investigation of surface-enhanced raman scattering of HCN and CN ~- on Ag_(20)

【24h】

TDDFT investigation of surface-enhanced raman scattering of HCN and CN ~- on Ag_(20)

机译：TDDFT研究Ag_（20）上HCN和CN〜-的表面增强拉曼散射

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

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.

机译：在理论上的BP86 / TZP水平上进行密度泛函计算，以检查HCN-Ag_（20）和CN〜-Ag_（20）配合物的结构，结合能和振动频率。激发态使用时变密度泛函理论进行计算。使用扰动密度矩阵的短时近似值和经验阻尼因子来计算考虑化学和电磁增强作用的表面增强拉曼散射（SERS）强度。化学作用提供1-2个数量级的增强，而电磁作用产生的CN〜-最多增强6个数量级，或HCN最多增加5个数量级。结构和SERS增强因子表明，在实验中可以观察到多种键合构型。

著录项

来源
《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2010年第33期|共6页
作者
Brewer K.E.; Aikens C.M.;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. TDDFT investigation of surface-enhanced raman scattering of HCN and CN ~- on Ag_(20) [J] . Brewer K.E., Aikens C.M. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2010,第33期

机译：TDDFT研究Ag_（20）上HCN和CN〜-的表面增强拉曼散射
2. Measurement of the Surface-Enhanced Coherent Anti-Stokes Raman Scattering (SECARS) Due to the 1574 cm~(-1) Surface-Enhanced Raman Scattering (SERS) Mode of Benzenethiol Using Low-Power (<20 mW) CW Diode Lasers [J] . Roshan L. Aggarwal, Lewis W. Farrar, Nathan G. Greeneltch, Applied Spectroscopy: Society for Applied Spectroscopy . 2013,第2期

机译：使用低功率（<20 mW）连续波二极管激光器测量苯硫醇的1574 cm〜（-1）表面增强拉曼散射（SERS）模式导致的表面增强相干反斯托克斯拉曼散射（SECARS）
3. Surface-enhanced Raman scattering investigations on silver nanoparticles deposited on alumina and titania nanotubes: Influence of the substrate material on surface-enhanced Raman scattering activity of Ag nanoparticles [J] . Kudelski A., Pisarek M., Roguska A., Journal of Raman Spectroscopy: An International Journal for Original Work in All Aspects of Raman Spectroscopy, Including Higher Order Processes, and Also Brillouin- and Rayleigh Scattering . 2012,第10期

机译：沉积在氧化铝和二氧化钛纳米管上的银纳米颗粒的表面增强拉曼散射研究：基底材料对银纳米颗粒表面增强拉曼散射活性的影响
4. Effect of Molecular Adsorption on SWCNT using Surface-Enhanced Raman Scattering [C] . Toshihiko Fujimori, Tomonori Ohba, Hirofumi Kanoh Annual World Conference on Carbon . 2010

机译：使用表面增强拉曼散射的分子吸附对SWCNT的影响
5. Surface-enhanced Raman scattering and surface-enhanced hyper Raman scattering: A systematic study of various probing molecules on novel substrates. [D] . Huang, Qunjian. 2003

机译：表面增强的拉曼散射和表面增强的超拉曼散射：对新型基质上各种探测分子的系统研究。
6. Surface-enhanced Raman scattering investigation of targeted delivery and controlled release of gemcitabine [O] . Ty Santiago, Rebecca Sinnott DeVaux, Katarzyna Kurzatkowska, 2017

机译：吉西他滨靶向递送和控释的表面增强拉曼散射研究
7. Investigation of the Adsorption of L-Cysteine on a Polycrystalline Silver Electrode by Surface-Enhanced Raman Scattering (SERS) and Surface-Enhanced Second Harmonic Generation (SESHG) [O] . Re G. Brolo, Patrick Germain, Gabriele Hager 2002

机译：用表面增强拉曼散射（sERs）和表面增强二次谐波产生（sEsHG）研究L-半胱氨酸在多晶银电极上的吸附
8. Biomedical Applications of Micro-Raman and Surface-Enhanced Raman Scattering (SERS) Technology. [R] . Sharma, S. K., Misra, A. K., Dykes, A. C., 2012

机译：微拉曼和表面增强拉曼散射（sERs）技术的生物医学应用。

TDDFT investigation of surface-enhanced raman scattering of HCN and CN ~- on Ag_(20)

摘要

著录项

相似文献

相关主题

期刊订阅