Table 1 Optical gaps of various RGMs obtained using the TB model, and the PPP model.

From: Excited States and Optical Properties of Hydrogen-Passivated Rectangular Graphenes: A Computational Study

System

Optical gap (eV)

TB Model

PPP-CI

Experimental

Scr

Std

RGM-28

0.85

2.00

2.21

1.8034, 2.0232, 2.1533

RGM-30

1.16

2.11

2.43

2.1439, 2.2140,41, 2.2235, 2.3536, 2.3637,38

RGM-36

0.45

2.11

2.30

—

RGM-40

0.89

2.02

2.30

1.8444, 1.8735,41, 1.9145, 2.0338, 2.0436,37

RGM-42

0.44

1.86

2.04

—

RGM-50

0.72

1.72

1.98

1.6635,41

RGM-54

0.17

1.63

2.09

—

RGM-56

0.24

1.50

1.91

1.3546

  1. In case of PPP model, the gaps are computed using the CI approach, by employing both the screened and the standard parameters, denoted as Scr, and Std, respectively.
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