  Nanoscale CAMS (computer-aided materials simulation) within the framework of
density functional theory (DFT) has been applied to investigate electronic
structure of molybdenene monolayer in both its hexagonal and triclinic
eigen-structures as observed formerly in the lab. In agreement with
experimental findings, and based on electronic band structure and density of
states (DOS) calculations, it has been found that both monolayers are metallic
Dirac materials, known as metallic relative of graphene in the literature.
Partial DOS analyses have also revealed that both Mo atoms of the unit cells
have exactly the same contributions to the metallic property observed, the
largest of which, compared to the rest, emerge from the $d$ valence orbitals
due to being both half-empty as well as the outermost (then containing
weakest-bound electrons), giving charge carriers a higher kinetic/movement
degree of freedom to conduct electricity, governed by Pauli's exclusion
principle.
