http://swrc.ontoware.org/ontology#Article
Electronic Structure of Two-Dimensional Hydrocarbon Networks of sp2 and sp3 C Atoms
en
Fujii Yasumaru
Maruyama Mina
Wakabayashi Katsunori
Nakada Kyoko
Okada Susumu
岡田 晋
Based on density functional theory with the generalized gradient approximation, we have investigated the geometric and electronic structures of two-dimensional hexagonal covalent networks consisting of oligoacenes and fourfold coordinated hydrocarbon atoms, which are alternately arranged in a hexagonal manner. All networks were semiconductors with a finite energy gap at the Γ point, which monotonically decreased with the increase of the oligoacene length. As a result of a Kagome network of oligoacene connected through sp3 C atoms, the networks possess peculiar electron states in their valence and conduction bands, which consist of a flat dispersion band and a Dirac cone. The total energy of the networks depends on the oligoacene length and has a minimum for the network comprising naphthalene.
Journal of the Physical Society of Japan
87
3
2018-03
0031-9015
AA00704814
10.7566/JPSJ.87.034704
©2018 The Physical Society of Japan
物理学
The Physical Society of Japan