排序方式: 共有38条查询结果,搜索用时 491 毫秒
1.
2.
3.
4.
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
5.
6.
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
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.
采用离散变分局域密度泛函方法,研究了外电场对钨(111)面针尖电子结构的影响.详细计算和分析了在不同偏压和距离条件下,钨针尖的隧道激活轨道和电荷分布.研究结果表明:隧道激活轨道中针尖原子的成分对外偏压的极性、大小以及针尖与样品之间的距离都较敏感.与过去理论计算结果不同,钨针尖原子的5dz2轨道对隧道激活轨道有一定贡献,但并不是最主要的.在加正偏压时对隧道激活轨道贡献最大的为5dxz和5dyz轨道,而在加负偏压时则为包括
关键词: 相似文献
9.
10.
采用离散变分局域密度泛涵( D V L D F) 方法,基于 Tersoff Hamann 的扫描隧道显微镜( S T M) 理论,通过计算单个 C60 五种不同吸附取向的电荷密度分布图来模拟其 S T M 图象.计算结果表明,不同取向 C60 的电荷密度分布图有各自的特征‘指纹’,其中模拟正偏压情形下 C60 的最低未占据分子轨道( L U M O) 分布图与其 S T M 图象具有较好的可比性.与实验上已有的 S T M 图象和文献中的理论计算结果比较,可以确定 C60 在一些表面上的吸附取向.根据我们实验上获得的 S T M 图象及理论模拟结果,发现 C60 在 Si(111)7 ×7 表面存在一种新的吸附取向,即5 —6 键朝上.计算结果还对 S T M 的实验工作具有一定的指导意义,并可以采用这一方法,用来确定其他分子的吸附取向. 相似文献