Theoretical Analysis of Pseudodegenerate Zero-Energy Modes in Vacancy-Centered Hexagonal Armchair Nanographene

Deriving mathematical expressions for two zero modes for a p-band tight-binding model, we identify a class of bipartite graphs having the same number of subgraph sites, where each graph represents one of the vacancy-centered hexagonal armchair nanographene (VANG) molecules. Indeed, in the VANG molec...

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Bibliographic Details
Published in:Journal of the Physical Society of Japan 2016-08, Vol.85 (8), p.1-1
Main Authors: Morishita, Naoki, Sunnardianto, Gagus Ketut, Miyao, Satoaki, Kusakabe, Koichi
Format: Article
Language:English
Subjects:
Chairs
Density functional theory
Energy gap
Graphs
Magnetic properties
Magnetism
Mathematical analysis
Mathematical models
Molecules
Nanostructure
Quantum physics
Simulation
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Summary:Deriving mathematical expressions for two zero modes for a p-band tight-binding model, we identify a class of bipartite graphs having the same number of subgraph sites, where each graph represents one of the vacancy-centered hexagonal armchair nanographene (VANG) molecules. Indeed, in the VANG molecule C60H24, which shows stability in a density functional theory simulation, two pseudodegenerate zero modes, a vacancy-centered quasilocalized zero mode and an extended zero mode with a ... structure, appear at the highest occupied level. Since there is a finite energy gap between these two zero-energy modes and the other modes, low-lying states composed of pseudodegenerate zero modes appear as magnetic multiplets. Thus, the unique magnetic characteristics derived using our theory are expected to hold for synthesized VANG molecules in reality. (ProQuest: ... denotes formulae/symbols omitted.)
ISSN:0031-9015
1347-4073