Question

find P.E following crystal​

Answer 1

Explanation:

... of polyethylene (PE) is orthorhombic, the Pnam space group. The experimental lattice parameters are a=7.12-7.42 Å, b=4.85-4.96 Å and c=2.55, see Refs. in [8]. In the geometry optimization the cell size is included and after DFT simulation, the optimized cell has the lattice parameters a=7.00 Å, b=4.76 Å and c=2.55 Å; the unit cell is shown in Fig. 1. This yields a density of 1.09 g/cm 3 to be compared with 0.92 g/cm 3 for the amorphous phase. Without van der Waals correction the obtained lattice parameters are a=8.28 Å, b=5.57 Å and c=2.56 Å. Thus, as in Ref. [8] the van der Waals correction yield lattice parameters in good agreement with experimentally determined ...

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