CNR-NANO, Istituto Nanoscienze, Centro S3 I-41125 Modena, Italy.
J Phys Chem B. 2012 Nov 1;116(43):13141-8. doi: 10.1021/jp3099895. Epub 2012 Oct 23.
Using first principles calculations, we predict a complex multifunctional behavior in cobalt bis(dioxolene) valence tautomeric compounds. Molecular spin-state switching is shown to dramatically alter electronic properties and corresponding transport properties. This spin state dependence has been demonstrated for technologically relevant coordination polymers of valence tautomers as well as for novel conjugated polymers with valence tautomeric functionalization. As a result, these materials are proposed as promising candidates for spintronic devices that can couple magnetic bistability with novel electrical and spin conduction properties. Our findings pave the way to the fundamental understanding and future design of active multifunctional organic materials for spintronics applications.
通过第一性原理计算，我们预测了钴双二氧烯价态互变异构化合物中的复杂多功能行为。分子自旋态的转换被证明可以显著改变电子性质和相应的输运性质。这种自旋态依赖性已经在技术相关的价态互变异构配位聚合物以及具有价态互变异构官能化的新型共轭聚合物中得到了证明。因此，这些材料被提议作为有前途的候选材料，用于自旋电子器件，可以将磁双稳性与新颖的电和自旋输运性质结合起来。我们的发现为自旋电子学应用中活性多功能有机材料的基础理解和未来设计铺平了道路。
