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纸质出版日期:2003-6-20,
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吕岿, 童国平, 杨慧, 杨建荣, 章林溪, 赵得禄. 不同边界条件下导电高分子电子结构的研究[J]. 高分子学报, 2003,(3):374-380.
L Kui, TONG Guoping, YANG Hui, YANG Jianrong, ZHANG Linxi, ZHAO Delu. EFFECTS OF BOUNDARY CONDITIONS ON THE ELECTRON STRUCTURE INCONDUCTING POLYMERS[J]. Acta Polymerica Sinica, 2003,(3):374-380.
用一维复式晶格作为反式聚乙炔的模型
在周期与非周期边界条件下
考虑链端效应并计及电子的非近邻跳跃
数值计算了格点数分别等于N =10、50、100和200时聚乙炔的能谱和态密度 .讨论了不同格点数和结构参数对态密度及带宽的影响
并对两种边界条件下的计算结果进行了比较 .计算结果表明
当格点数NN≥50时
两者相差甚微
这时可利用周期性边界条件来研究有限系统问题.
As the real trans-polyacetylene molecule has finite chain length
its chain-terminal effects on various properties should be taken into account
that is to say
the aperiodic boundary condition should be employed in studying the properties of conducting polymers.However
if trans-polyacetylene chain is long enough
the chain-terminal effects can be ignored.In this paper
a one-dimensional finite compound lattice model of trans-polyacetylene chain is adopted.With considering the chain-terminal effects and the next-neighbor hopping interactions
the energy spectra and the density of states are calculated for trans-polyacetylene chains with the lattice number N from 10 to 200 under the periodic and aperiodic boundary conditions. The effects of chain length and interaction parameter on density of states and band width are also discussed.It is shown that the curves of DOS are symmetrical when the nearest-neighbor hopping is merely considered
and the valence and conduction bands are unsymmetrical when the next-neighbor term is taken into account.At the same time
some results under two kinds of boundary conditions are compared.When N<50
the surface states appear under the aperiodic boundary condition
as well as DOS nearby the Feimi surface is larger than that under the periodic boundary condition.When N≥50
the surface states are difficult to distinguish between the valence and conduction bands
and DOS tends to be identical under two kinds of boundary conditions.Moreover
with N increasing
the difference of ionization energy under the two boundary conditions is reduced for the same parameter.In conclusion
when N<50
there is a large difference for nearest-neighbor hopping and next-neighbor hopping due to the chain-terminal effect.This indicates that the aperiodic boundary condition plays an important role in dealing with finite systems.However
when N≥50
since the chain-terminal effect can be neglected
the periodic boundary condition is suitable for the finite trans-polyacetylene system.
复式晶格态密度表面态链端效应
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