Topological factors governing the HOMO-LUMO band gap of the density of states of periodic hydrocarbon polymer networks

Gao, Ying-Duo; Kumazaki, H.; Terai, Junko; Chida, Kanako; Hosoya, Haruo

doi:10.1007/bf01164641

Cited by 13 publications

(6 citation statements)

References 28 publications

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“…On the other hand, the behavior of the calculated gap of the PPh( n ) series is remarkably different from that of the PA( n ) series. Topological factors governing the bandgap of ladder polymers were analyzed by Hosoya and co-workers . One of our main interests in this paper is to characterize in terms of orbital interactions the electronic structures of PPh( n ) rather than PA( n ).…”

Section: Resultsmentioning

confidence: 99%

Bandgap Oscillation in Polyphenanthrenes

et al. 1998

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The electronic structures of carbon-based ladder polymers and polynuclear aromatic hydrocarbons (PAHs) with acene- and phenanthrene-edge structures are studied with an approximate molecular-orbital method. The difference between polyacene and polyphenanthrene can be derived from detailed orbital interaction analyses of anthracene and phenanthrene. The fragment molecular-orbital (FMO) method successfully characterizes the distinct electronic structures of the two small PAHs with different types of edges. We shed light on the electronic structures of ladder polymers with the phenanthrene-edge structure, PPh(n), in which n is the number of cis-polyene chains included. With an increase in width of the ladder polymers, the bandgap of PPh(n) approaches zero with a behavior that has a periodicity of 3. The PPh(n) series are classified into three subgroups: small-gap (metallic) PPh(3m + 1), large-gap PPh(3m + 2), and medium-gap PPh(3m), where m = 0, 1, 2, .... The oscillating behavior in the bandgap of the three subgroups is analyzed from the viewpoint of interchain interactions in the frontier crystal orbitals.

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Section: Resultsmentioning

confidence: 99%

Bandgap Oscillation in Polyphenanthrenes

et al. 1998

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“…We search for common principles allowing us to characterize the electronic structures of porous nanocarbons (PNC), such as porous graphene (PG), porous graphene nanoribbons (PGNR), and porous carbon nanotubes (PCNT). Although, partial results for the electronic structures of PG 5 6 7 and other PNCs have been obtained 17 18 19 20 , general principles that would unify their electronic structures are missing.…”

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confidence: 99%

Electronic structures of porous nanocarbons

Baskin

2011

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We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified picture that permits us to analytically predict and systematically characterize metal-semiconductor transitions in nanocarbons with superlattices of nanopores of different sizes and types. These novel materials with highly tunable band structures have numerous potential applications in electronics, light detection, and molecular sensing.

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“…The main effects that the pores cause in pristine nanocarbons are: 1) the energy band gap opening; 2) the emergence of midgap energy states; 3) flat and quasi-flat bands at zero and low non-zero energies. Although, partial results for the electronic structures of porous graphene [167][168][169] and other PNCs have been obtained [5,59,[170][171][172][173], general principles that would unify their electronic structures are missing.…”

Section: Electronic Structures Of Porous Nanocarbonsmentioning

confidence: 99%

“…The pseudo-relativistic behavior of electrons close to the Fermi level in graphene can be modeled by a Dirac equation (DE) [167]. Semiempirical approaches were also used, such as the Hückel molecular orbital method [170,173], crystal orbital methods [174], or mean-field resonating-valence-bond theories designed to treat unpaired π-electrons in benzenoid carbon species [175]. The principal problem for any theoretical approach dealing with PNCs is to determine the correlation between geometrical structure of PNCs and their electronic structures.…”

Section: Electronic Structures Of Porous Nanocarbonsmentioning

confidence: 99%