Graphene/AgNPs-based surface dynamics of native DNA functional groups at different acidic pH values was discussed using surface-enhanced Raman spectroscopy (SERS). Also, ab initio dynamics of Verlet type was investigated for nucleic acid nitrogenous bases adsorbed on a graphene surface, respectively. The experimental dynamical parameters were given in terms of full widths at half-maximum (FWHMs) and (sub)picosecond global relaxation times, associated with SERS bands. Furthermore, using density functional theory (DFT) as implemented in SIESTA and the velocity autocorrelation function (VACF), we have obtained the vibrational density of states (VDOS) for each of the four DNA bases placed on a pristine graphene layer.

Top: computed VbDOS for guanine. Bottom: Verlet temperature as a function of time.

中文翻译：

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在基于石墨烯/ AgNPs的SERS检测平台的存在下，降低pH值后基因组DNA的表面动力学。

使用表面增强拉曼光谱（SERS）讨论了在不同酸性pH值下天然DNA官能团基于石墨烯/ AgNPs的表面动力学。同样，分别研究了石墨烯表面吸附的核酸含氮碱基的Verlet型从头算动力学。实验动力学参数以与SERS波段相关的最大半峰宽（FWHMs）和（亚）皮秒全局弛豫时间给出。此外，使用在SIESTA中实现的密度泛函理论（DFT）和速度自相关函数（VACF），我们获得了位于原始石墨烯层上的四个DNA碱基各自的状态振动密度（VDOS）。

上图：鸟嘌呤的VbDOS计算值。下图：Verlet温度随时间变化。