【摘 要】
：
Solar energy, in theory, should be the answer to all our energy problems.It became the truth since Prof.Gr(a)tzel invented the third generation of solar cel
【机 构】
：
State Key Lab of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin
【出 处】
：
第十二届全国计算(机)化学学术会议
论文部分内容阅读
Solar energy, in theory, should be the answer to all our energy problems.It became the truth since Prof.Gr(a)tzel invented the third generation of solar cell, the so-called Gr(a)tzel Cell in 1991[1], which paves the way for us to use solar energy as the replacing energy resource in near future.The Ru(Ⅱ) complexes [Ru(bpp)(dcbpy)Cl]+ (1), [Ru(tcbpp)(bpy)Cl]+ (2),and [Ru(tcbpp)(bpy)Cl]+ (3) are studied theoretically using DFT techniques to explore their properties as dye in solar cell.The calculation results indicate which sites the COOH groups attach can significantly influence the electronic structure of the dye[2].
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