Close-to-zero eigenvalues of the rooted product of graphs
Tóm tắt
The construction of vertex-decorated graphs can be used to produce derived graphs with specific eigenvalues from undecorated graphs, which themselves do not have such eigenvalues. An instance of a decorated graph is the rooted product G(H) of graphs G and H. Let
$$F = (V, E)$$
be a molecular graph with the vertex set V and the edge set E
$$(|V|=n; |E|=m)$$
, and let
$$n_{+}=n_{-}$$
$$(n_{+}+n_{-}=n)$$
, where
$$n_{+}$$
and
$$n_{-}$$
are the numbers of positive and negative eigenvalues, respectively. Then, in the spectrum of the eigenvalues of F, two minimum-modulus eigenvalues, positive
$$\lambda _{+}$$
and negative
$$\lambda _{-}$$
, are of special interest because the value
$$\delta =\lambda _{+}-\lambda _{-}$$
determines the energy gap. In quantum chemistry, the energy gap
$$\delta $$
is associated with the energy of an electron transfer from the highest occupied molecular orbital to the lowest unoccupied molecular orbital of a molecule. As an example, we consider obtaining a (molecular) graph
$$F=G(H)$$
whose median eigenvalues
$$\lambda _{+}$$
and
$$\lambda _{-}$$
are predictably close to 0.
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