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We investigate magnetic properties of defective graphene, using a modified Hubbard model of the pi electrons of the carbon atoms. Spin interaction between pi elections and dangling sp2 bond has been taken into consideration. Mean field approximation is employed in our calculation, in order to deal with very large fragment of graphene. Magnetism of graphene with different types of defects will b...
We introduce the concept of a bounded below set in a lattice. This can be used to give a generalization of Rota's broken circuit theorem to any nite lattice. We then show how this result can be used to compute and combinatorially explain the Mobius function in various examples including non-crossing set partitions, shu e posets, and integer partitions in dominance order. Next we present a gene...
The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the basic features of deMon2k that make it efficient while retaining accuracy, three QM/MM implementat...
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