[Wien] elnes of graphene

[Jorissen Kevin]

Hi Rebecca,
I cannot remember such a thing from similar calculations I did a long time ago.
I assume it's not a trivial mistake like specifying atom 1,1 in one case.innes and atom 1,0 in the other?  Or using different alfa/beta integration?
 
Feel free to send me your calculations, I'll take a look at them.
 
Kevin.
 

	-----Oorspronkelijk bericht----- 
	Van: Rebecca Nicholls [mailto:rebecca.nicholls at st-catherines.oxford.ac.uk] 
	Verzonden: wo 6/2/2004 11:59 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] elnes of graphene
	
	


	Dear Wien Users
	
	I am currently calculating the elnes for graphene.  I am doing this by increasing
	the c parameter in a ABAB graphite unit cell.  I compared my results to a
	calculation of graphene sheets stacked in an AAAA arrangement with the same
	spacing. 
	
	The ABAB structure has 2 inequivalent atoms, each with a multiplicity of 2.  The
	AAAA stracture hace one inequivalent atom also with a multiplicity of 2.  When I
	compare the DOS of the two structures, they are similar.  If I compare the ELNES
	from the AAAA structure with that of one of the inequivalent atoms in the ABAB
	structure, it's about a factor of 2.5 smaller.
	
	If anyone has any thoughts on the matter I would be very grateful!
	
	best wishes
	
	Rebecca Nicholls
	
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