Structure and stability of (A1N)n clusters

被引：5
作者：
Haishun Wu
Congjie Zhang
Xiaohong Xu
Lansun Zheng
Qian’er Zhang
机构：
[1] Shanxi Normal University,Department of Chemistry
[2] Xiamen University,Department of Chemistry
来源：
Science in China Series B: Chemistry | 2000年 / 43卷
关键词：
(A1N); clusters; TOF mass-spectra; density functional theory; structure and stability; vibrational frequency;
D O I：
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中图分类号：
学科分类号：
摘要：
AIN and AI2N2 have been observed in the record of time-of-flight mass-spectra as positive ions. Associating with density functional theory(DFT) B3LYP method with 6-31G* basis set, we have carried out the optimizing calculations of the geometry, electronic state and vibrational frequency for (AIN)n (n = 1—15) clusters, moreover, discussed the character of the chemical bond and thermodynamical stability and explained the experimental mass spectra. The results show that there do not exist AI-AI and N-N bonds and only exists Al-N bond in the ground state structures of (AIN)n clusters; and the “magical number” regularity of (AIN)n is those whose atom number is 4, 8, 12, 16, 20, etc, all of which are times of four.
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页码：634 / 642
页数：8
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共 32 条
  • [1] Wang X. D.(1994)Morphology and orientation of nanocrystalline A1N thin films Thin Solid Films 251 121-121
  • [2] Jiang W.(1993)Properties of reactively d. c.-magnetron-sputtered A1N thin films Thin Solid Films 228 215-215
  • [3] Norton M. G.(1991)Temperature dependence of the sticking probability and molecular size of the film growth species in an atmospheric chemical vapor deposition process to form A1N from A1C1 Phys. Lett 59 2521-2521
  • [4] Rille E.(1994) and NH J. Am. Ceram. Soc. 77 2009-2009
  • [5] Zarwaseh R.(1991) Appl. Inorg. Chem. 30 1918-1918
  • [6] Pulker H. K.(1994)Cluster size determination in the chemical vapor deposition of aluminum nitride J. Phys. Chem. 98 8930-8930
  • [7] Kim H. J.(1996)Comparison of isoelectronic aluminum nitrogenand silicon carbon double bonds using valence bond methods J. Am. Chem. Soc. 118 6370-6370
  • [8] Egashira Y.(1994)Aluminum-nitrogen Multiple bonds in small A1NH molecules: structures and vibritional frequencies of A1NH J. Am. Chem. Soc. 116 11407-11407
  • [9] Komiyama H.(1997), A1NH J. Am. Chem. Soc. 119 5668-5668
  • [10] Egashira Y.(1999) and A1NH Phys. Rev. B57 3787-3787
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