小中大【回复】
老兄考虑的很周到,考虑到了结合实际的实验情况来建模,严格来讲,确实是在气相情况下,也很有可能得到的是非晶薄膜,如果用MD跑真的可能要复杂很多。
我把一楼中图中的计算细节贴出来,老兄再给点意见,我觉得他们应该是没考虑那么多的因素,还望老兄指点指点:
To identify the origins of the gap states found in valence
band, theoretical simulation with density functional theory
methods were used to compute the molecular orbitals
(MOs) and simulated density of states. The optimized geometric structures were obtained with the method of B3-
LYP and the basis set of 6-31G, and the single-point energy
was then applied to retrieve the detail information of
molecular energy using Gaussian03 software . The
simulated valence-band spectra using calculated MOs
was extracted via GaussSum with full-width-at-halfmaximum of 0.4 eV.
计算后的结果就是图一的结果,最上面和最下面的图是单个有机分子的,中间那个是两个一起计算后的结果。