No chemical graph on more than two vertices is nuciferous

A simple graph is nuciferous if its 0–1 adjacency matrix is nonsingular and if its inverse has zero entries on its main diagonal and a non–zero entry at each off–diagonal position. A nuciferous graph is a molecular graph that represents an ipso omni–insulating but distinct omni–conducting molecule. It has been conjectured in 2012 that only K2, the complete graph on two vertices, is nuciferous. We show that this conjecture is true for chemical graphs, that is, graphs whose vertex degree is at most three.peer-reviewe

The adjacency matrices of complete and nutful graphs

A real symmetric matrix G with zero entries on its diagonal is an adjacency matrix associated with a graph G (with weighted edges and no loops) if and only if the non-zero entries correspond to edges of G. An adjacency matrix G belongs to a generalized-nut graph G if every entry in a vector in the nullspace of G is non-zero. A graph G is termed NSSD if it corresponds to a non-singular adjacency matrix G with a singular deck {G- v}, where G- v is the submatrix obtained from G by deleting the vth row and column. An NSSD G whose deck consists of generalized- nut graphs with respect to G is referred to as a G-nutful graph. We prove that a G-nutful NSSD is equivalent to having a NSSD with G-1 as the adjacency matrix of the complete graph. If the entries of G for a G-nutful graph are restricted to 0 or 1, then the graph is known as nuciferous, a concept that has arisen in the context of the quantum mechanical theory of the conductivity of non-singular Carbon molecules according to the SSP model. We characterize nuciferous graphs by their inverse and the nullities of their one- and two-vertex deleted subgraphs. We show that a G-nutful graph is a NSSD which is either K2 or has no pendant edges. Moreover, we reconstruct a labelled NSSD either from the nullspace generators of the ordered one-vertex deleted subgraphs or from the determinants of the ordered two-vertex deleted subgraphs.peer-reviewe

Interlacing - extremal graphs

A graph G is singular if the zero-one adjacency matrix has the eigenvalue zero. The multiplicity of the eigenvalue zero is called the nullity of G. For two vertices y and z of G, we call (G, y, z) a device with respect to y and z. The nullities of G, G − y,  G − z and G − y − z classify devices into different kinds. We identify two particular classes of graphs that correspond to distinct kinds. In the first, the devices have the minimum allowed value for the nullity of G − y − z relative to that of G for all pairs of distinct vertices y and z of G. In the second, the nullity of G − y reaches the maximum possible for all vertices y in a graph G. We focus on the non–singular devices of the second kind.peer-reviewe

Omni-conducting and omni-insulating molecules

The source and sink potential model is used to predict the existence of omni-conductors (and omni-insulators): molecular conjugated π systems that respectively support ballistic conduction or show insulation at the Fermi level, irrespective of the centres chosen as connections. Distinct, ipso, and strong omni-conductors/omni-insulators show Fermi-level conduction/insulation for all distinct pairs of connections, for all connections via a single centre, and for both, respectively. The class of conduction behaviour depends critically on the number of non-bonding orbitals (NBO) of the molecular system (corresponding to the nullity of the graph). Distinct omni-conductors have at most one NBO; distinct omni-insulators have at least two NBO; strong omni-insulators do not exist for any number of NBO. Distinct omni-conductors with a single NBO are all also strong and correspond exactly to the class of graphs known as nut graphs. Families of conjugated hydrocarbons corresponding to chemical graphs with predicted omni-conducting/insulating behaviour are identified. For example, most fullerenes are predicted to be strong omni-conductors

Molecular graphs and molecular conduction : the d-omni-conductors

Ernzerhof's source-and-sink-potential (SSP) model for ballistic conduction in conjugated π systems predicts transmission of electrons through a two-wire device in terms of characteristic polynomials of the molecular graph and subgraphs based on the pattern of connections. We present here a complete classification of conduction properties of all molecular graphs within the SSP model. An omni-conductor/omni-insulator is a molecular graph that conducts/insulates at the Fermi level (zero of energy) for all connection patterns. In the new scheme, we define d-omni-conduction/insulation in terms of Fermi-level conduction/insulation for all devices with graph distance d between connections. This gives a natural generalisation to all graphs of the concept of near-omni-conduction/insulation previously defined for bipartite graphs only. Every molecular graph can be assigned to a nullity class and a compact code defining conduction behaviour; each graph has 0, 1, >1 zero eigenvalues (non-bonding molecular orbitals), and three letters drawn from {C, I, X} indicate conducting, insulating or mixed behaviour within the sets of devices with connection vertices at odd, even and zero distances d. Examples of graphs (in 28 cases chemical) are given for 35 of the 81 possible combinations of nullity and letter codes, and proofs of non-existence are given for 42 others, leaving only four cases open