研究目的
Investigating the stability and electronic properties of Cd12O12 cluster-assembled nanowires and Na-doped Cd12O12 nanowire.
研究成果
The Cd12O12 nanowire is thermodynamically stable and exhibits semiconducting properties with a direct energy gap. Doping with Na atoms changes the electronic properties from semiconducting to metallic, providing potential applications in semiconductor devices.
研究不足
The study is based on theoretical calculations and lacks experimental validation. The practical synthesis and application of Cd12O12-based nanowires may face challenges not addressed in the study.
1：Experimental Design and Method Selection:
First-principles calculations using the Vienna ab initio simulation package (VASP) with the generalized gradient approximation (GGA) and the PW91 exchange-correlation functional. The ion-electron interaction is described by the projector augmented-wave (PAW) method.
2：Sample Selection and Data Sources:
Cd12O12 cluster-assembled nanowires and Na-doped Cd12O12 nanowire.
3：List of Experimental Equipment and Materials:
VASP software for first-principles calculations.
4：Experimental Procedures and Operational Workflow:
Structural relaxation and electronic structure calculations using the Gamma centered Monkhorst-Pack scheme.
5：Data Analysis Methods:
Calculation of binding energy per CdO (Eb), dimerization energy per unit (Ed), and analysis of electronic band structure and density of states (DOS).
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