1998
DOI: 10.1021/jp972799f
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Bandgap Oscillation in Polyphenanthrenes

Abstract: 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 she… Show more

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Cited by 81 publications
(92 citation statements)
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“…[35,36] 1D band structure calculations at various approximations have already done to show that infinitely long M-type tracks have nearly zero gaps, [35][36][37][38] whereas K-type tracks show bandgap oscillations which decrease slowly with width. [35][36][37][38] Our calculations here show that across similar size graphenites (i.e. with similar number of carbon atoms), the energy gap varies as hexagonal dots ) K-tracks > M-tracks.…”
Section: à2mentioning
confidence: 99%
“…[35,36] 1D band structure calculations at various approximations have already done to show that infinitely long M-type tracks have nearly zero gaps, [35][36][37][38] whereas K-type tracks show bandgap oscillations which decrease slowly with width. [35][36][37][38] Our calculations here show that across similar size graphenites (i.e. with similar number of carbon atoms), the energy gap varies as hexagonal dots ) K-tracks > M-tracks.…”
Section: à2mentioning
confidence: 99%
“…On the other hand, graphene is used to produce high-performance electronic devices due to its high carrier mobility and large mean free path. Graphene strips, nanographene ribbons, are promising material for future electronic applications because of their fascinating structural and electronic properties [7][8][9][10][11][12][13][14][15][16]. This one-dimensional material is fabricated by lithographic [17,18], chemical [19][20][21], and synthetic [22] methods.…”
Section: Introductionmentioning
confidence: 99%
“…[7][8][9]). Polyacene (trans-polyene-edge) and polyphenanthrene (cis-polyene-edge) are among the most studied prototypes for such systems.…”
Section: Introductionmentioning
confidence: 99%