STRUCTURAL AND ELECTRONIC PROPERTIES OF POLY-PAiM-PHENYLENE

摘要：

We present results of ab initio calculations of the structural and electronic properties of poly-paraphenylene (PPP). The calculations are based on both the local density approximation (LDA) and the generalized gradient approximation (GGA) within density functional theory. Structural parameters were determined for an isolated, infinite, periodic PPP polymer chains. Although the polymer band gap is underestimated, the results are in good agreement with recent theoretical work, and provide a basis for studies of the optoelectronic properties of the polymer.

作者: G. ZHENG S.J. CLARK S. BRAND R.A. ABRAM

作者单位: Department of Physics, University of Durham, Durham DH1 SLE, United Kingdom

会议类型: 国际会议

会议名称: The Joint Conference of ICCP6 and CCP2003(第6届国际计算伦理会议)

会议地点: 北京

会议语种:英文

页码: 178-181

在线出版日期: 2004-05-23（万方平台首次上网日期，不代表论文的发表时间）