Structure and stability of boron nitride cages

WU Haishun; XU Xiaohong; JIAO Haijun; ZHANG Fuqiang; JIA Jianfeng

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Structure and stability of boron nitride cages

机译：氮化硼保持架的结构和稳定性

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摘要

The structure and energy of boron nitrides, (BN)_n (n = 10-41), have been investigated theoretically. The most stable cages have been constructed on the basis of a simple design principle, and the predicated stability has been validated at the B3LYP/6-31G~* level of theory. Among these, the T_h symmetrical (BN)_(12) cluster has been confirmed to be the most stable cage on the basis of the calculated disproportation energy and binding energy per BN unit.

机译：从理论上研究了氮化硼（BN）_n（n = 10-41）的结构和能量。最简单的笼子是根据简单的设计原理构造而成的，其预定的稳定性已在B3LYP / 6-31G〜*理论水平上得到了验证。其中，根据计算出的每个BN单元的歧化能和结合能，已确认T_h对称（BN）_（12）簇是最稳定的笼。

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来源
《Chinese science bulletin》 |2003年第11期|p.1102-1107|共6页
作者
WU Haishun; XU Xiaohong; JIAO Haijun; ZHANG Fuqiang; JIA Jianfeng;
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作者单位

Department of Chemistry, Shanxi Normal University, Linfen 041004, China;

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原文格式 PDF
正文语种 eng
中图分类自然科学现状及发展;
关键词
(BN)_n cage; boron nitride; structure and stability;

机译：（BN）_n笼;氮化硼;结构与稳定性;

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1. Structure and Stability of Boron Nitrides: The Crossover between Rings and Cages [J] . Douglas L.Strout The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第1期

机译：氮化硼的结构和稳定性：环与笼之间的交叉
2. Purification of single-walled boron nitride nanotubes and boron nitride cages [J] . Maguer A, Arenal R, Jaffrennou P, Journal of nanoscience and nanotechnology . 2007,第10期

机译：单壁氮化硼纳米管和氮化硼笼的纯化
3. Boron nitride cages from B12N12 to B36N36: square-hexagon alternants vs boron nitride tubes [J] . Wu HS, Jiao HJ Journal of molecular modeling . 2006,第5期

机译：从B12N12到B36N36的氮化硼保持架：方形六方晶交替体与氮化硼管
4. Stability of the nanostructures of boron nitrides [C] . H.Fujita, K.Shirai, H.K.-Yoshida The Third SANKEN international symposium on advanced nanoelectronics : Devices, materials, and computing . 2000

机译：氮化硼纳米结构的稳定性
5. Molecular Beam Epitaxy Growth of Hexagonal Boron Nitride/Graphene Heterostructures, Hexagonal Boron Nitride Layers and Cubic Boron Nitride Nanodots [D] . Khanaki, Alireza. 2017

机译：六方氮化硼/石墨烯异质结构，六方氮化硼层和立方氮化硼纳米点的分子束外延生长
6. Porous Boron Nitride Materials: Influence of Structure, Chemistry and Stability on the Adsorption of Organics [O] . Sofia Marchesini, Xiyu Wang, Camille Petit 1970

机译：多孔氮化硼材料：结构，化学和稳定性对有机物吸附的影响
7. From Highly Purified Boron Nitride to Boron Nitride‐Based Heterostructures: An Inorganic Precursor‐Based Strategy [O] . Hao Chen, Zhenzhen Yang, Wei Guo, 2019

机译：从高度纯化的氮化硼到氮化硼的异质结构：无机前体的策略

Structure and stability of boron nitride cages

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