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. 2025 Mar 27;15(7):502.
doi: 10.3390/nano15070502.

First-Principles Calculations for Glycine Adsorption Dynamics and Surface-Enhanced Raman Spectroscopy on Diamond Surfaces

Shiyang Sun  1 , Chi Zhang  1 , Peilun An  1 , Pingping Xu  1 , Wenxing Zhang  1 , Yuan Ren  1 , Xin Tan  1 , Jinlong Yu  2
Affiliations

First-Principles Calculations for Glycine Adsorption Dynamics and Surface-Enhanced Raman Spectroscopy on Diamond Surfaces

Shiyang Sun et al. Nanomaterials (Basel). .

Abstract

Based on first-principles calculations, the stability of three adsorption configurations of glycine on the (100) surface of diamonds was studied, leading to an investigation into the surface-enhanced Raman scattering (SERS) effect of the diamond substrate. The results showed that the carboxyl-terminated adsorption configuration (CAR) was the most stable and shortest interface distance compared to other configurations. This stability was primarily attributed to the formation of strong polar covalent bonds between the carboxyl O atoms and the surface C atoms of the (100) surface of diamonds. These results were further corroborated by first-principles molecular dynamics simulations. Within the temperature range of 300 to 500 K, the glycine molecules in the carboxyl-terminated adjacent-dimer phenyl-like (CAR) configuration exhibited only simple thermal vibrations with varying amplitudes. In contrast, the metastable ATO and carboxyl-terminated trans-dimer phenyl-like ring (CTR) configurations were observed to gradually transform into benzene-ring-like structures akin to the CAR configuration. After adsorption, the intensity of glycine's characteristic peaks increased substantially, accompanied by a blue shift phenomenon. Notably, the characteristic peaks related to the carboxyl and amino groups exhibited the highest enhancement amplitude, exceeding 200 times, with an average enhancement amplitude exceeding 50 times. The diamond substrate, with its excellent adsorption properties and strong surface Raman spectroscopy characteristics, represents a highly promising candidate in the field of biomedicine.

Keywords: AIMD; SERS; diamond surface; first-principles calculation; glycine.

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Conflict of interest statement

Author J.Y. was employed by the company Beiben Trucks Group Co., Ltd. The remaining authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest.

Figures

Figure 1
Figure 1
The structure of glycine adsorbed on the diamond’s (100) surface. The red region indicates electron gain, while the blue region indicates electron loss. (a) ATO configuration; (b) CAR configuration; (c) CTR configuration; (d) glycine molecular structure.
Figure 2
Figure 2
PDOS spectra of different adsorption structures of glycine on diamond’s surface. (a) ATO configuration; (b) CAR configuration; (c) CTR configuration.
Figure 3
Figure 3
RMSD evolution curves of glycine adsorption on diamond substrate at 300 K. ATO, CAR, and CTR configurations are marked with purple, blue, and black lines, respectively.
Figure 4
Figure 4
RMSD evolution curves of glycine adsorption on diamond substrate at various temperatures. 300 K, 400 K, and 500 K configurations are marked with purple, black, and green lines.
Figure 5
Figure 5
Raman spectra of glycine–diamond. Glycine, gly–diamond100, and diamond100 configurations are marked with black, red, and blue lines.
See this image and copyright information in PMC

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