B–C–N Compounds with Mixed Hybridization of sp 2 -Like and sp 3 -Like Bonds
B–C–N Compounds with Mixed Hybridization of sp 2 -Like and sp 3 -Like Bonds
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DOI：
10.1088/0256-307x/29/3/036104
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发表时间：
2012-03
影响因子：
3.5
通讯作者：
Xiaoguang Luo;Julong He
中科院分区：
文献类型：
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作者：
Xiaoguang Luo;Julong He
我们进行第一性原理计算的结构和电子性质的假设bc 6-BC 4 N和N-取代的bc 6-BC 4 N，这是来自一个体心立方碳结构。我们的计算表明，前者是一个半导体的间接带隙为0.91 eV，后者是金属。计算的N-取代bc 6-BC 4 N的键长、键数和电荷密度表明，在N-取代后，一个C-N键已经断裂，这意味着该结构包含sp2-like和sp3-like键的混合杂化。在100 GPa以上的压力下，结构变为纯sp3类杂化。
We perform first-principles calculations of the structural and electronic properties of hypothetical bc6-BC4N and N-substituted bc6-BC4N, which are derived from a body-center-cubic carbon structure. Our calculations show that the former is a semiconductor with an indirect band gap of 0.91 eV and the latter is metallic. The calculated bond length, bond population, and charge density of N-substituted bc6-BC4N indicate that one C-N bond has been broken after N-substitution, which means that the structure contains a mixed hybridization of sp2-like and sp3-like bonds. At the pressure above 100 GPa, the structure changes to a pure sp3-like hybridization.