小银团簇- polymer杂化体系光吸收的可调谐性
Tunability of the optical absorption in small silver cluster-polymer hybrid systems
摘要：
用含时密度泛函理论计算了Ag、Ag_2和Ag_3原子团簇与聚甲基丙烯酸（PMAA）组成的不同杂化体系的吸收特性。聚合物被发现有广泛的结构依赖性的光谱模式的混合系统相对于裸集群。对于每个银团簇具有奇数个电子的混合系统，吸收光谱可以被“调谐”到可见光范围，而对于包括偶数个电子的混合系统，前吸收边可以移动到约4.5eV。这一结果为金属团簇-聚合物杂化结构在可见光区的吸收提供了理论支持。
英文摘要：
We have calculated the absorption characteristics of different hybrid systems consisting of Ag, Ag2 or Ag3 atomic clusters and poly(methacrylic acid) (PMAA) using the time-dependent density-functional theory. The polymer is found to have an extensive structural-dependency on the spectral patterns of the hybrid systems relative to the bare clusters. The absorption spectrum can be `tuned' to the visible range for hybrid systems with an odd number of electrons per silver cluster, whereas for hybrid systems comprising an even number of electrons, the leading absorption edge can be shifted up to about 4.5 eV. The results give theoretical support to the experimental observations on the absorption in the visible range in metal cluster-polymer hybrid structures.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
