CAJ | 학술논문

本文利用基于密度高泛函理论(DFT)和非平衡格林函数的第一性原理方法对富勒烯C72分子及连接电极构成的C72分子器件进行了电子结构及电子输运性质的研究.计算出了电子透射谱和分子轨道分布,分析了器件的电子结构和输运性质的产生原因.结果显示C72分子器件的电子传输主要集中在分子壳上.伏安曲线显示C72分子具有半导体特征.
본문이용기우밀도고범함이론(DFT)화비평형격림함수적제일성원리방법대부륵희C72분자급련접전겁구성적C72분자기건진행료전자결구급전자수운성질적연구.계산출료전자투사보화분자궤도분포,분석료기건적전자결구화수운성질적산생원인.결과현시C72분자기건적전자전수주요집중재분자각상.복안곡선현시C72분자구유반도체특정.
The first principle based on the density functional theory (DFT) and nonequilibrium Green's function method is adopted for analyzing the electronic structure and electronic transmission properties of C72 fullerene bridged between Au(1,1,1) electrodes. In this paper the electronic structure and the electronic transmission probability are calculated out. The factors affecting the electronic structure and electronic transmission characteristic are analyzed then. The results show that the conductivities of C72 are mainly focus on the shell. The Ⅰ-Ⅴ curve is also given and the results show that C72 fullerene has semi-conductor features.