排序方式: 共有38条查询结果,搜索用时 15 毫秒
1.
Spin-crossover (SCO) magnets can act as one of the most possible building blocks in molecular spintronics due to their magnetic bistability between the high-spin (HS) and low-spin (LS) states. Here, the electronic structures and transport properties through SCO magnet Fe(II)-N4S2 complexes sandwiched between gold electrodes are explored by performing extensive density functional theory calculations combined with non-equilibrium Green''s function formalism. The optimized Fe-N and Fe-S distances and predicted magnetic moment of the SCO magnet Fe(II)-N4S2 complexes agree well with the experimental results. The reversed spin transition between the HS and LS states can be realized by visible light irradiation according to the estimated SCO energy barriers. Based on the obtained transport results, we observe nearly perfect spin- filtering effect in this SCO magnet Fe(II)-N4S2 junction with the HS state, and the corresponding current under small bias voltage is mainly contributed by the spin-down electrons, which is obviously larger than that of the LS case. Clearly, these theoretical findings suggest that SCO magnet Fe(II)-N4S2 complexes hold potential applications in molecular spintronics. 相似文献
2.
3.
4.
5.
The electronic structure of C60 adsorbed on Ag(111) surface have been
calculated by using Discrete Variational-Local Density Functional method(DV-LDF).The STM
images have been obtained by calculating the charge density distributions of the
system,which based on the Tersoff-Hamann theory.The results show that there is 2.32e
transfer from Ag cluster surface to C60.The STM images are sensitive to the
polarity of external electric field.In the positive bias voltage case,there is three
five-membered rings around the topmost in the calculated charge distribution of LUMO and
it reflects the symmetry of adsorbed molecular.This means that the tunneling current come
mainly from the single bond.However,in the negative bias case,the STM image show that the
topmost six-membered ring is highlighted with a center hole just like a doughnut.We find a
good agreement between the STM images observed and the calculated charge distributions of
HOMO and LUMO. 相似文献
6.
7.
对第一过渡金属酞菁化合物(Metal Phthalocyanine,MPc,M=Sc,Ti,V,Cr,Mn,Fe,Co,Ni和Cu)的电子结构和基本物理化学性质进行了第一性原理计算.理论模拟出来的STM图像表现出亚分子结构,与已有的实验观察结果相当吻合,且跟金属原子的d电子组态明显有关.在小偏压条件下,第一过渡金属首尾端ScPc,NiPc和CuPc分子的中央金属离子在STM图像表现为空洞,其他所有金属酞菁分子的中央金属离子均为亮斑.同时还研究了ScPc和NiPc分子的STM图像与偏压的关系,当针尖偏压分别
关键词:
STM图像模拟
金属酞菁
电子结构 相似文献
8.
9.
10.