σ+π双重离域硼球烯家族的统一成键模式

来源 :第十一届华北地区五省市化学学术研讨会 | 被引量 : 0次 | 上传用户：w734289467

【摘要】

：

硼球烯(全硼富勒烯)D2d B40-/0 和C3/C2 B39-的实验观察标志着一类全新硼基纳米结构的发现1-2.最近,通过广泛全局极小结构搜索和严格的第一性原理理论计算,我们又成功预测了

【作者】

：

陈强张素燕白慧田文娟高婷李海茹苗常青穆跃文吕海港翟华金李思殿

【机构】

：

分子科学研究所,山西大学,太原030006;材料科学研究所,忻州师范学院,忻州034000分子科学研究所,山西大学,太原030006材料科学研究所,忻州师范学院,忻州034000

【出处】

：

第十一届华北地区五省市化学学术研讨会

【发表日期】

：

2015年8期

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硼球烯(全硼富勒烯)D2d B40-/0 和C3/C2 B39-的实验观察标志着一类全新硼基纳米结构的发现1-2.最近,通过广泛全局极小结构搜索和严格的第一性原理理论计算,我们又成功预测了新的硼球烯家族成员—笼状Cs B382-、C1 B41+和C2 B422+的存在3,将硼球烯家族Bnq 从n = 39-40扩展到n = 38-42(q = n-40)(见图1).

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