水对多聚α-门冬酰胺能带结构的影响

THE EFFECT OF WATER ON THE ENERGY BAND STRUCTURE OF α-POLYASPARAGINE

本文练合使用了Monte Carlo(MC)方法;互洽场(MCF)方法和从头计算的晶体轨道(ab initio CO)方法,首先研究了无限周期的多聚α-门冬酰胺的水溶液结构.进而,研究了该水结构对多聚α-门冬酰胺能带结构的影响.结果表明:水的存在增加了多聚α-门冬酰胺的禁带宽度约0.5电子伏.这一结果与水对多聚α-甘氨酸和多聚α-丙氨酸的影响是有差别的.

Through combining of the Monte Carlo method (MC), mutually consistent field method (MCF) with ab initio crystal orbital method (ab initio CO),the solvent strusture and the energy band structure of -polyasparagine have been investigated. The results show that in comparison with the free polymer the band gap of the system with water is increased by presence of solva-ting water molecules.This result is slightly different from the calculations in α-polyglycine and α-polyalanine systems.