<div dir="ltr">I did not work with surfaces of metals, but in the case of compound semiconductors you actually count the number of electrons per dangling bond. For example in GaAs there are 2e per bond: 3/4e from Ga and 5/4e from As (group III and V, respectively). At the surface, dangling electrons will transfer from electropositive to electronegative elements (much like a self-compensation). If the number of Ga and As dangling bond is the same, the resultant surface is non-metallic and very stable. The classical example is GaAs (110) surface.<br>
<br>The electron counting becomes more complicated when dimers (As-As or Ga-Ga bonds) get involved. The dimer will also act as a defect with a certain number of "dangling" electrons associated with it. It is possible to form an insulating (stable) surface by combining dimers and dangling bonds, for example GaAs beta2(2x4) surface.<div>
<br></div><div>I hope this will help</div><div>Oleg<br><br><br>On Mon, Feb 17, 2014 at 4:55 AM, Salman Zarrini <<a href="mailto:salman.zarrini@tu-darmstadt.de">salman.zarrini@tu-darmstadt.de</a>> wrote:<br>><br>><br>
> Dear Wien2k users,<br>><br>> The rates of surface dangling bonds can be represented in the surfaces energy, however, I was wondering if there are any other ways to number the surface dangling bonds of a multi-element metallic surface?<br>
><br>> Cheers,<br>><br>> Salman<br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
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