This figure shows total charge density. To understand charge accumulation (or, the charge redistribution) what is really important is the “bonding charge density”, and not total charge density. This issue has been discussed on numerous occasions in literature. Once again, I am not sure if CASTEP can do it automatically!
这里审稿人说的 bonding charge density是不是差分电荷密度图呀？我做的是电荷密度图，还有最后一句审稿人好像生气了。
回复此楼