Using density functional theory (DFT) analysis, the adsorption characteristics of sulfanilamide (SFM) with Ag/Au/Cu and AgAuCu clusters are examined. To study the interaction of SFM with metal clusters, two different configurations are taken for SFM: X1 (near to NH at N) and X2 (near to S = ONH). It is discovered that SFM forms stable clusters with metal clusters; in contrast to other clusters, complexation energy in SFM-X2 is highest for all complexes except for AgAuCu-SFMX1. The adsorption process, which is chemisorptions and results from charge transfer, has the ability to completely rearrange the potential of SFM-metal clusters. SFM-metal complexes exhibit a red shift in ultraviolet–visible (UV–Vis) absorption, with less intensity. The recovery time is extremely short and hence drug desorption from nanocluster proceeds quickly, making it appropriate for application of effective sensors.

中文翻译：

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揭示磺胺在原始 Ag3、Au3、Cu3 和 AgAuCu 簇上的吸附：传感机制、SERS 活性和 DFT 对接研究


利用密度泛函理论 (DFT) 分析，研究了 Ag/Au/Cu 和 AgAuCu 簇对磺胺 (SFM) 的吸附特性。为了研究 SFM 与金属簇的相互作用，SFM 采用了两种不同的配置：X1（靠近 N 处的 NH）和 X2（靠近 S = ONH）。发现SFM与金属团簇形成稳定的团簇；与其他团簇相比，SFM-X2 中的络合能是除 AgAuCu-SFMX1 之外的所有络合物中最高的。吸附过程是化学吸附，由电荷转移引起，能够完全重新排列 SFM-金属簇的电势。 SFM-金属配合物在紫外可见光 (UV-Vis) 吸收中表现出红移，但强度较低。恢复时间极短，因此药物从纳米团簇的解吸进行得很快，使其适合有效传感器的应用。