研究目的
To discern the five possible chemisorption structures of s-triazine on Si(100) surface by theoretical x-ray photoelectron spectroscopy and x-ray absorption near-edge structure spectra study.
研究成果
The XPS and XANES spectra of the five configurations exhibit remarkable structural diversities. The XANES spectra display the strongest structural dependency, making them suitable for identifying the chemisorbed s-triazine derivatives. The study provides a detailed landscape of the s-triazine molecule on Si(100) surface, contributing to the development of organic semiconductor material science.
研究不足
The study assumes the silicon surface to be an ideal surface and the triazine molecule to be adsorbed on the Si(100) in five possible bonding modes. The complexity of real-world surfaces and adsorption conditions may not be fully captured.
1：Experimental Design and Method Selection:
The study employed first principles calculations to simulate the XPS and XANES spectra of s-triazine molecule adsorbed on Si(100) surface. The DFT method with B3LYP/6-31G(d,p) functional was used for geometric optimizations. The StoBe program was utilized for spectral computations with gradient-corrected Becke (BE88) exchange-functional and Perdew (PD86) correlation-functional.
2：Sample Selection and Data Sources:
Finite clusters of suitable sizes containing s-triazine molecule and finite Si atoms were selected for calculations. The silicon atoms at the boundary were saturated with hydrogen atoms.
3：List of Experimental Equipment and Materials:
Gaussian09 package for geometric optimizations and StoBe program for spectral computations.
4：Experimental Procedures and Operational Workflow:
Geometric optimizations were carried out first, followed by simulation of C-1s XPS and XANES spectra. The spectra were broadened by Gaussian line shape and analyzed.
5：Data Analysis Methods:
The C-1s core ionic potentials were calculated by the ?Kohn–Sham scheme. The XANES spectra were evaluated using the FCH approximation at DFT level.
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