[QE-users] How to describe the covalent interactions
prem.unom at gmail.com
Mon Nov 26 09:48:05 CET 2018
Charge density and ELF is most preferable to describe the bonding nature
and electron sharing between the atoms. From the PDOS, if the electronic
states of the atoms are energetically as well as spatially degenerate,
there might be possibility of covalent interactions between those atoms.
Bond strength of the specific bond is calculated using Crystal Orbital
Hamiltonian Population (COHP) plots, which is also useful to describe the
type of bonding in between two atoms (if it is large bond strength the
interaction must be covalent).
On Sat, Nov 24, 2018 at 5:34 PM Gui Wei <201707021019 at cqu.edu.cn> wrote:
> What analytical methods can be used to qualitatively or quantitatively
> describe the covalent interactions between atoms in different
> functionalized graphene/metal substrate heterostructures?Integrate the
> hybrid peak of PDOS？The width of pseudogap of TDOS？ Bader charge population
> analysis?ELF？bond order?
> Wei gui
> School of Mechanical Engineering，Chongqing University, China
> users mailing list
> users at lists.quantum-espresso.org
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