1 IR and Raman

1.1 IR

VASP_IR^[1] applied in my paper.^[2]

1.2 Raman

VASP_Raman^[3,4] applied in my paper.^[2]
The frequency mode for IR and Raman Peak should be examined referring to Bilbao Crystallographic Server^[5].

2 Partial charge density (STM)

STM simulation .
Chanrge density at some K ponts.

3 Core Level Shift (cls) vs. XPS

Ref

[1]

Karhánek, D.; Bučko, T.; Hafner, J. A Density-Functional Study of the Adsorption of Methane-Thiol on the (111) Surfaces of the Ni-group Metals: II. Vibrational Spectroscopy. J. Phys,: Condens, Matter 2010, 22, 265006.

[2]

Mu, Y.; Li, S.-D. Multiple Dirac Cones in BN Co-Doped \beta-Graphyne. J. Mater. Chem. C 2016, 4, 7339–7344.

[3]

Porezag, D.; Pederson, M. R. Infrared Intensities and Raman-scattering Activities Within Density-Functional Theory. Phys. Rev. B 1996, 54, 7830–7836.

[4]

Fonari, A.; Stauffer, S. Vasp\_{r}{a}{m}an.py. Vasp\_{r}{a}{m}an.py; https://github.com/raman-sc/VASP/.

[5]

Kroumova, E.; Aroyo, M. I.; Perez-Mato, J. M.; Kirov, A.; Capillas, C.; Ivantchev, S.; Wondratschek, H. Bilbao Crystallographic Server : Useful Databases and Tools for Phase-Transition Studies. Ph. Transit, 2003, 76, 155–170.