用Cr合的银集群的生长模式和电子和磁性特性
Yu-Sheng Xu1, Dong Die1, Ben-Xia Zheng1
1School of Science, Xihua University, Chengdu, China.
Journal of computational chemistry
|August 14, 2023
概括
银- (AgnCr) 团表现出可预测的生长模式和增强的稳定性,随着银原子的增加. 补充剂显著增加了CO吸附,并影响了这些纳米集群中的磁性.
科学领域:
- 计算材料科学 计算材料科学
- 纳米技术纳米技术
- 量子化学是一种量子化学.
背景情况:
- 了解双金属纳米集群的特性对于开发新的催化和电子材料至关重要.
- 银- (AgnCr) 集群由于其独特的电子和磁性特性,代表了一个有前途的材料类.
研究的目的:
- 调查银 (AgnCr) 集群的生长模式,电子,磁性和催化性能.
- 探索这些星团作为超原子的潜力及其增强的二氧化碳吸附能力.
主要方法:
- 使用密度函数理论 (DFT) 与CALYPSO结构搜索方法相结合.
- 进行了计算以确定优化的几何形状,电子性质,光学吸收,光电子光谱和磁矩.
主要成果:
- 对于AgnCr集群,观察到一个明确的生长规则,在n>12的时间内,银原子在原子周围形成一个icosahedral结构.
- 原子增强了较大的银团的稳定性,而Ag12Cr团表现出超原子特征.
- 与自由原子相比,AgnCr集群上的CO吸附显著增强,光谱偏移最小.
结论:
- AgnCr集群显示可预测的结构演变和可调节的电子和磁性特性.
- 这些纳米集群由于其增强的二氧化碳吸附能力,显示出在催化中的应用潜力.
- 集群的磁矩主要定位在原子上,并受银原子电荷转移的影响.
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