“…The Mo atom’s 4d orbitals split into two energy levels, i.e, E (d , d ) and E (d , d ), whereas the Li atom’s 2p orbitals yield the E (p , p ) and the A (p ) orbitals as well as into the A orbital arising from the H atom’s 1s orbital. The band structure evidences a coupling between the E of Mo atom and the E orbitals of Li atom and reveals a Dirac-like cone, as also found recently 42 , 43 , at the -point in Fig. 5 a, which is originated from the coupling between the - and -bonds.…”