标题: STM模拟计算细节 [打印本页] 作者Author: 不取俗名 时间: 2016-12-15 10:40 标题: STM模拟计算细节 最近在做STM模拟，有一些的问题想向大家请教：
1. 大家都是用什么软件做的，用p4VASP可以吗？
2. 所采用的原理是这样的吗：Scanning tunneling microscopy (STM) images are simulated using the Tersoff–Hamann approach,65,66 which assumes that tunneling current is proportional to the local density of states (LDOS) at the position of the STM tip and only the orbitals localized at the outermost tip atom will be of importance for the tunneling process.
3. 计算STM需要考虑表面吗
4. 取上方5埃的的电荷密度是怎么实现的 On the other hand experimentally obtained constant current STM images only include surface states that are in the vicinity of the tip (<2 Å) as it moves along the surface (raster scan). So direct comparison of calculated partial charge density to experimental STM images is not rational. For a logical comparison, we sampled the partial charge density of porphyrin/substrate at 5 Å above porphyrin plane.
5. 不同的偏压计算是怎么实现的