| Ab initio theoretical studies on N_(28),B_4N_(24),B_(12)N_(16), and B_(16)N_(12) with T_d symmetry |
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| 引用本文： | JIANG,Xin-Tian HU,Xu-Guang LI,Qian-Shu Department of Chemistry,Shaanxi Teachers University,Xi''''an,Shanxi 710062,China Institute of Theoretical Chemistry,National Laboratory of Theoretical and Computational Chemistry,JilinUniversity,Changchun,Jilin 130023,ChinaSchool of Chemical Engineering and Materials Science,Beijing Institute of Technology,Beijing 100081,China. Ab initio theoretical studies on N_(28),B_4N_(24),B_(12)N_(16), and B_(16)N_(12) with T_d symmetry[J]. 中国化学, 1996, 14(6): 490-496. DOI: 10.1002/cjoc.19960140603 |
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| 作者姓名： | JIANG Xin-Tian HU Xu-Guang LI Qian-Shu Department of Chemistry Shaanxi Teachers University Xi''''an Shanxi 710062 China Institute of Theoretical Chemistry National Laboratory of Theoretical and Computational Chemistry JilinUniversity Changchun Jilin 130023 ChinaSchool of Chemical Engineering and Materials Science Beijing Institute of Technology Beijing 100081 China |
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| 作者单位： | JIANG，Xin-Tian HU，Xu-Guang LI，Qian-Shu Department of Chemistry，Shaanxi Teachers University，Xi'an，Shanxi 710062，China Institute of Theoretical Chemistry，National Laboratory of Theoretical and Computational Chemistry，JilinUniversity，Changchun，Jilin 130023，ChinaSchool of Chemical Engineering and Materials Science，Beijing Institute of Technology，Beijing 100081，China |
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| 基金项目： | Project supported by the National Natural Science Foundation of China. |
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| 摘 要： | Structures, energies and vibrational frequencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16N12 with Td symmetry using ab initio quantum mechanical methods at the RHF/3-21G level. Each species is predicted to be both chemically and kinetically stable. Skeletal polyhedrons of all considered boron nitride hollow cage clusters are constructed from 5- and 6-membered rings.
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Ab initio theoretical studies on N_(28),B_4N_(24),B_(12)N_(16), and B_(16)N_(12) with T_d symmetry |
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| JIANG,Xin-Tian HU,Xu-Guang LI,Qian-Shu. Ab initio theoretical studies on N_(28),B_4N_(24),B_(12)N_(16), and B_(16)N_(12) with T_d symmetry[J]. Chinese Journal of Chemistry, 1996, 14(6): 490-496. DOI: 10.1002/cjoc.19960140603 |
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| Authors: | JIANG Xin-Tian HU Xu-Guang LI Qian-Shu |
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| Affiliation: | JIANG,Xin-Tian HU,Xu-Guang LI,Qian-Shu Department of Chemistry,Shaanxi Teachers University,Xi'an,Shanxi 710062,China Institute of Theoretical Chemistry,National Laboratory of Theoretical and Computational Chemistry,JilinUniversity,Changchun,Jilin 130023,ChinaSchool of Chemical Engineering and Materials Science,Beijing Institute of Technology,Beijing 100081,China |
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| Abstract: | Structures, energies and vibrational frequencies have been calculated for hollow cage clusters N28, B4N24, B12N16, and B16N12 with Td symmetry using ab initio quantum mechanical methods at the RHF/3-21G level. Each species is predicted to be both chemically and kinetically stable. Skeletal polyhedrons of all considered boron nitride hollow cage clusters are constructed from 5- and 6-membered rings. |
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| Keywords: | Nitrogen cluster boron nitride cluster ab initio molecular orbital theory fullerene |
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