Electron deformation density in titanium diboride chemical bonding in TiB2
Electron deformation density in titanium diboride chemical bonding in TiB2
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DOI：
10.1016/j.jssc.2003.04.008
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发表时间：
2004-02
影响因子：
3.3
通讯作者：
G. Will
中科院分区：
文献类型：
--
作者：
G. Will
二硼化钛，TiB 2，以AlB 2型结构结晶，六方P6/mmm。常规的自由原子晶体结构细化导致R= 2.23%，并且包括R= 1.58%的消光校正。多极细化与多极四阶（十六极）降低R值为1.21%。差异密度图显示硼网站和宽带的硼原子之间的电荷积累表明石墨B-离域的硼sp2杂化轨道的电荷不足。
Titanium diboride, TiB2, crystallizes in the AlB2-type structure, hexagonal P6/mmm. The conventional, free atom crystal structure refinement led to R=2.23%, and including extinction corrections to R=1.58%. Multipole refinements with multipoles up to order four (hexadecapole) reduced the R value to 1.21%. Difference density maps revealed charge deficiencies on the boron sites and broadbands of charge accumulations between the boron atoms indicating a graphitic B-delocalization of the boron sp2hybrid orbitals.