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中国物理学会期刊

非晶碳结构建模和电子结构的第一性原理研究

CSTR: 32037.14.aps.57.398

Ab initio structural simulation and electronic structure of amorphous carbon

CSTR: 32037.14.aps.57.398
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  • 基于密度泛函理论,采用了一种更为精确的交换相关泛函OLYP(OPTX+LYP),对密度范围从2.0到3.2 g/cm3的非晶碳进行结构建模. 模拟得到的5个碳网络结构无论从径向分布函数还是sp3含量都与实验符合得很好. 对非晶碳电子结构的研究表明费米能级附近的电子态密度主要是sp2碳原子的贡献. 随着密度的增加,sp3碳原子增加,费米能级附近的态密度越来越小. 小环结构增加了费米能级附近的电子态密度,缺陷态在费米能级形

     

    Within the framework of density-functional theory, a new and more accurate exchange correlation functional OLYP(OPTX+LYP)was used to simulate the structures of amorphous carbon at densities from 2.0 to 3.2 g/cm3. The radial distribution function and sp3 fraction of the five simulated carbon networks are in good agreement with experimental results. The calculated electronic structures indicate that the states near Fermi level are mainly contributed by sp2 carbon atoms. The states near Fermi level have a decreasing trend with increasing density and increasing sp3 content. The small ring structure increases the density of states near Fermi level. The defects will give a peak at Fermi level, which strongly reduces the band gap.

     

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