Abstract
Quantum-chemical calculations of extended nonmetal chains of general formula PnX3n + 2 (X = F, Cl) and the corresponding infinite chains -(PX3−PX3)∞- have been performed. It has been shown that all high-symmetry PnX3n + 2 structures (n = 2–9) correspond to minima of the PES. Rotation around the P-P bond for fluoro derivatives is a low-barrier process; in the case, of chloro derivatives, it is accompanied by dissociation of the molecule. Calculations of the phonon spectrum for the infinite chain have demonstrated that both -(PX3−PX3)∞- structures exhibit dynamic stability. According to calculations of the electronic band structure, such chains are wide-gap semiconductors.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
