[Pw_forum] How to plot molecular hybrid orbitals for surface slab geometry?

vega lew quantumdft at gmail.com
Sun Apr 5 13:06:41 CEST 2009

Dear all,

I'm studying the water splitting behavior on certain surfaces. And I have
identified a special structural features of the surface for water
But I can't tell why that kind of feature did a positive effect on water
dissociation. One visitor to our group thought this behavior has a strong
dependence of molecular hybrid orbitals of atoms near the surface.
>From a Structural
Chemistry viewpoint, certain atomic structure could result in different
hybrid styles of molecular orbitals. The feature I identified may have a
favorable shape of hybrid orbitals for water approaching and dissociating.

I wonder whether QE has a function for ploting the shape of hybrid molecular
orbitals near the surface.

thank you for reading



Vega Lew ( weijia liu)
PH.D Candidate in Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
College of Chemistry and Chemical Engineering
Nanjing University of Technology, 210009, Nanjing, Jiangsu, China
Email: vegalew at gmail.com
Office: Room A705, Technical Innovation Building, Xinmofan Road 5#, Nanjing,
Jiangsu, China
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