Effects of molecular orientation on the electronic structure of fcc C60.
Effects of molecular orientation on the electronic structure of fcc C60.
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分子取向对 fcc C60 电子结构的影响。
DOI：
10.1103/physrevb.49.16202
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发表时间：
1994
期刊：
影响因子：
--
通讯作者：
Yoshiyuki Kawazoe
中科院分区：
文献类型：
--
作者：
Bing;Yutaka Maruyama;Jing;K. Ohno;Yoshiyuki Kawazoe
采用自洽混合基全电子和全势方法，在局域密度近似下，研究了${\marthm {C}}_{60}$分子取向对面心立方${\marthm {C}}_{60}$固体电子结构的影响.在特殊的k点的简并度，色散和带宽的价带最大值和导带最小值的位置已被发现是敏感的fcc晶格中的富勒烯的取向。
We have investigated the effects of ${\mathrm{C}}_{60}$ molecular orientation on the electronic structure of fcc ${\mathrm{C}}_{60}$ solids by performing a band-structure calculation with self-consistent mixed-basis all-electron and full-potential approach within the local-density approximation. The degeneracies at special k points, the dispersion, and the widths of bands and the location of the valence-band maximum and the conduction-band minimum have been found to be sensitive to the orientation of the fullerenes in fcc lattices.