Dislocations of Burgers vector c/2 in graphite

Dislocations of Burgers vector c/2 in graphite
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石墨中 Burgers 矢量 c/2 位错

DOI：
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发表时间：
2007
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影响因子：
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通讯作者：
M. Heggie
M. Heggie
中科院分区：
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文献类型：
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作者：
I. Suarez;G. Savini;G. Haffenden;Josep M. Campanera;M. Heggie

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我们报道了在密度泛函理论中将LDA应用于石墨的计算，并用Burgers矢量c/2报道了棱柱位错的内核结构和能量学：两种刃型和一种螺型。我们发现，螺型位错保持了sp2杂化和石墨键，而一边型(锯齿形)产生了层间单键和sp3杂化，而另一种类型(扶手型)则不是，而是倾向于朝sp型重新杂化，形成接近三重特征的键。由于计算和物理原因，这些计算是基于AA石墨，而不是伯纳尔(AB)石墨。
We report calculations in support of the application of LDA within DFT to graphite and go on to report the inner core structure and energetics of prismatic dislocations with Burgers vector c/2: two types of edge and one of screw type. We find the screw dislocations preserve sp2 hybridisation and graphite bonding, whereas one edge type (zigzag) gives rise to interlayer single bonds and sp3 hybridisation, while the other type (armchair) does not, preferring instead to rehybridise towards sp and form bonds with itself approaching triple character. For computational and physical reasons these calculations were based on AA graphite, rather than Bernal (AB) graphite.