Post Graduate School, Biotechnology Department, Padjadjaran University, Jl. Dipati Ukur No. 35, Bandung, Jawa Barat, 40132, Indonesia.
Department of Physics, FMIPA, Padjadjaran University, Jl. Raya Bandung-Sumedang KM 21, Sumedang, Jawa Barat, 45363, Indonesia.
Sci Rep. 2023 Feb 9;13(1):2282. doi: 10.1038/s41598-023-29486-z.
The Infrared (IR) spectra usually assume the samples are 3D materials. Thus, it is difficult to identify functional groups in 2D materials at the edge and the center of the 2D surface. Therefore, it is crucial to introduce analysis methods that enable the investigation of 2D carbon materials such as graphene and its derivatives using IR spectra. This study calculates the infrared spectra of pyrene-like molecules as an insight for a simple analysis of graphene quantum dots using a semi-empirical method. These IR spectra were correlated to the electronic transition and charge distribution associated with functional groups. The IR spectra analysis focuses on comparing the pristine and functionalized molecule at the wavenumber 1400-2000 cm especially to identify the C=C stretching mode and 3000-3500 cm for C-H and OH stretching. Moreover, the determination of excitation spectra was carried out to analyze the electronic transition of the molecules in the ultraviolet-visible region (200-900 nm) calculated using ZINDO method. The investigation of the pyrene-like GQD permitted the identification of the edge and center surface functionalization in 2D carbon materials.
红外（IR）光谱通常假定样品为 3D 材料。因此，很难在 2D 表面的边缘和中心识别二维材料中的官能团。因此，引入能够使用 IR 光谱研究二维碳材料（如石墨烯及其衍生物）的分析方法至关重要。本研究使用半经验方法计算了类芘分子的红外光谱，以深入了解石墨烯量子点的简单分析。这些 IR 光谱与与官能团相关的电子跃迁和电荷分布相关联。IR 光谱分析侧重于在波数 1400-2000 cm 处比较原始和功能化分子，特别是为了识别 C=C 伸缩模式，在 3000-3500 cm 处识别 C-H 和 OH 伸缩。此外，还进行了激发光谱的测定，以使用 ZINDO 方法分析计算的紫外-可见区域（200-900nm）中分子的电子跃迁。对类芘 GQD 的研究允许识别二维碳材料中边缘和中心表面的官能团化。
