Spin crossover and high spin filtering behavior in Co-Pyridine and Co-Pyrimidine molecules. (15th February 2018)

• Record Type: Journal Article
• Authors: Wen, Zhongqian; Zhou, Liping; Cheng, Jue-Fei; Li, Shu-Jin; You, Wen-Long; Wang, Xuefeng
• Is Part Of: Journal of physics. Volume 30:Number 10(2018)
• Publication Date: 2018-02-15
• Subjects: spin crossover -- high-spin filter efficiency -- transition mental complex -- density functional theory; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/aaab7c
• Languages: English
• ISSNs: 0953-8984

Abstract

Abstract: We present a theoretical study on a series of cobalt complexes, which are constructed with cobalt atoms and pyridine/pyrimidine rings, using density functional theory. We investigate the structural and electric transport properties of spin crossover (SCO) Co complex with two spin states, namely low-spin configuration [LS] and high-spin configuration [HS]. Energy analyses of the two spin states imply that the SCO Co-Pyridine2 and Co-Pyrimidine2 complexes may display a spin transition process accompanied by a geometric modification driven by external stimuli. A nearly perfect spin filtering effect is observed in the Co-Pyrimidine2 complex with [HS] state. In addition, we also discover the contact-dependent transmission properties of Co-Pyridine2 . These findings indicate that SCO Co complexes are promising materials for molecular spintronic devices.