CAJ | 학술논문

文中从实验和计算两方面报道了在514.5 nm激发光下P-Thiocresol吸附在银胶表面系统的表面增强拉曼散射(SERS).文中分析了它的增强机制,发现增强主要来自于电磁场增强.如果考虑距离为2nm的两个银纳米粒子的耦舍效应,两粒子之间的SERS的电磁场增强为7.16 × 107.静态化学增强亦起到部分增强作用,它的增强倍数为6.所以,总的SERS增强,包括静态化学增强和电磁场增强,是Gtotal=Gsc ×GEM=4.4×108.我们也理论地研究了此系统的表面增强共振拉曼散射(SERRS).当激发光与P-Thiocresol-Ag3系统的激发态共振时,电荷转移机制(化学增强)也将起到重要作用,最强的增强可迭106.我们使用电荷密度将激发光下p-Thlocresol和Ag团簇问的电荷转移结果可视化,这是电荷转移的直接理论证据.对于SERRS增强,包括电荷转移和电磁场增强机制,能达到1013.
문중종실험화계산량방면보도료재514.5 nm격발광하P-Thiocresol흡부재은효표면계통적표면증강랍만산사(SERS).문중분석료타적증강궤제,발현증강주요래자우전자장증강.여과고필거리위2nm적량개은납미입자적우사효응,량입자지간적SERS적전자장증강위7.16 × 107.정태화학증강역기도부분증강작용,타적증강배수위6.소이,총적SERS증강,포괄정태화학증강화전자장증강,시Gtotal=Gsc ×GEM=4.4×108.아문야이론지연구료차계통적표면증강공진랍만산사(SERRS).당격발광여P-Thiocresol-Ag3계통적격발태공진시,전하전이궤제(화학증강)야장기도중요작용,최강적증강가질106.아문사용전하밀도장격발광하p-Thlocresol화Ag단족문적전하전이결과가시화,저시전하전이적직접이론증거.대우SERRS증강,포괄전하전이화전자장증강궤제,능체도1013.
The surface-enhanced Raman scattering(SERS)of P-Thioeresol adsorbed on colloidal silver at the incident light of 514.5 nm is reported experimentally and theoretically.The enhancement mechanisms of them are analyzed.The enhancement is mostly contributed from the electromagnetic enhancement.If the coupling effect of two Ag nanoparticles(diameter of 100 nm)with a distance of 2 nm is considered,in the center between two particles,electromagnetic enhancement of SERS is 7.16×107.The static chemical enhancement also plays a role and the enhancement is 6.So,the total enhancement of SERS,including the static chemical enhancement and the electromagnetic enhancement,is Gtotal=Gsc × GEm=4.4 × 108.The surface-enhanced resonance Raman scattering(SERRS)of the system is also studied theoretically.When the incident light resonates with the excited state of P-Thioeresol-ag3 complex,the charge transfer mechanism(chemical enhancement)also plays an important role and the strongest charge transfer enhancement can reach up to 106.We visualize the orientation and result of charge transfer between P-Thiocresol and ig cluster on the excitation with charge difference density,which is the directly theoretical evidence for charge transfer.The enhancement of SERRS,including the charge transfer and electromagnetic mechanisms,can reach up to 1013.