Hou Jianhua, Yang Zhixiong, Li Zhiru, Chai Haoyu, Zhao Ruiqi
School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun, 130022, China.
Powder Metallurgy Research Institute, Central South University, Changsha, 410083, China.
J Mol Model. 2017 Aug;23(8):242. doi: 10.1007/s00894-017-3406-9. Epub 2017 Jul 26.
We designed nine endohedral dodecahedrane heterodimers H@CH-CH@M (M = Cu, Ag, and Au, n = 15, 18, and 19) that may act as single-molecule spin switches, and we predicted theoretically that the ground states of the dimmers shift from low-spin states (S = 0) to the high-spin states (S = 1) under an external electric field applied parallel or perpendicular to the molecular symmetry axes, consisting well with the analyses of Stark effect. Molecular orbitals analyses provide an intuitive insight into the spin crossover behavior. This study expands the application of endohedral chemistry and provides new molecules for designing single-molecule spin switch.
我们设计了九种可能用作单分子自旋开关的内嵌十二面体异二聚体H@CH-CH@M（M = Cu、Ag和Au，n = 15、18和19），并且我们从理论上预测，在平行或垂直于分子对称轴施加的外部电场作用下，二聚体的基态会从低自旋态（S = 0）转变为高自旋态（S = 1），这与斯塔克效应的分析结果吻合良好。分子轨道分析为自旋交叉行为提供了直观的见解。本研究拓展了内嵌化学的应用，并为设计单分子自旋开关提供了新的分子。
