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

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

Abstract read

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Article in Nanomaterials (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1 citing paper in PubMed.

Adsorption performance of g-CScientific reports · 2024
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8 authors.

Shiyang SunSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Chi ZhangSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Peilun AnSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Pingping XuSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Wenxing ZhangSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Yuan RenSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Xin TanSchool of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.

Jinlong YuBeiben Trucks Group Co., Ltd., Baotou 014010, China.

Funding

Basic Research Projects of Colleges and Universities in Inner Mongolia Autonomous Region 2024QNJS043National Natural Science Foundation of China 52162033National Natural Science Foundation of the Inner Mongolia Autonomous Region 2024LHMS05035

6 · The paper itself

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.

Indexed as

AIMDdiamond surfacefirst-principles calculationglycineSERS

Identifiers

PMID40214547

DOI10.3390/nano15070502

PMCPMC11990154

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