Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

DEB Jyotirmoy,PAUL Debolina,PEGU David,SARKAR Utpal

Adsorption of Hydrazoic Acid on Pristine Graphyne Sheet: A Computational Study

Jyotirmoy DEB,Debolina PAUL,David PEGU,Utpal SARKAR

Table 1 The optimal distance (D), adsorption energy (Eads), energy gap (Eg), Mulliken charge transfer (Q) and electric dipole moment (μ) of the adsorption of hydrazoic acid on pristine graphyne.

System D/Å Eads/eV Eg/eV Q/e μ/Debye without vdW with vdW without vdW with vdW without vdW with vdW without vdW with vdW without vdW with vdW HN3 adsorbed graphyne 2.884 2.884 −0.550 −0.725 0.424 0.424 0.078 0.021 0.173 0.173