研究目的
Investigating the structural and electronic properties of an ultrathin nanowire formed by assembling icosahedral W@Au12 clusters and its application as a NO gas sensor.
研究成果
The W@Au12-based nanowire is highly stable, exhibits a semiconducting to conducting transition upon NO adsorption, and shows high sensitivity and selectivity for NO detection with a rapid recovery time of about 12 s at 300 K, making it a promising candidate for gas sensor applications.
研究不足
The study is purely computational and lacks experimental validation. The DFT-GGA method may underestimate band gaps, and the models assume idealized conditions without considering real-world factors like defects or environmental variations.
1：Experimental Design and Method Selection:
First-principles density functional theory (DFT) calculations were employed using the DMol3 package with GGA-PBE functional and van der Waals correction. Methods included geometric optimization, vibrational frequency analysis, molecular dynamics simulations, and electronic property calculations.
2：Sample Selection and Data Sources:
The study used computational models of W@Au12 clusters and nanowires, with no physical samples; data were derived from theoretical simulations.
3：List of Experimental Equipment and Materials:
No physical equipment or materials were used; the work is computational, relying on software (DMol3 package).
4：Experimental Procedures and Operational Workflow:
Steps involved optimizing structures of monomers, dimers, and nanowires; calculating adsorption energies and electronic properties for various gas molecules (NO, CO2, CH4, O2, H2, N2, H2O); performing frequency and molecular dynamics simulations to assess stability.
5：Data Analysis Methods:
Data were analyzed using DFT outputs, including adsorption energies, band gaps, charge transfers, and recovery time calculations based on Boltzmann distribution and transition state theory.
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