| ATOMIC AND MOLECULAR PHYSICS |
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A Parallel Study on (BN)n and (HAlNH)n (n=11-22) Clusters: Geometry and Stability |
| JIAN Guo-Qiang, CHEN Xin, HU Zheng |
| Key Laboratory of Mesoscopic Chemistry of MOE and Jiangsu Provincial Lab for Nanotechnology, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093 |
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| Cite this article: |
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JIAN Guo-Qiang, CHEN Xin, HU Zheng 2009 Chin. Phys. Lett. 26 033601 |
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Abstract A parallel study on (BN)n and (HAlNH)n (n=11-22) clusters is presented herein with ab initio HF/6-31G* method. Two types of structures, i.e. cage-like and needle-shaped, are constructed. The calculated results indicate that the classical cage-like geometry is energetically more favourable for (BN)n while the needle-shaped (HAlNH)n structures are more stable than their cage-like counterparts. It is suggested that the nanostructures with higher structural similarity to the corresponding bulk phases possess greater stability. This idea leads to the viable way to intercept segment from bulk materials to construct models for theoretical study of complex nanostructures.
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| Keywords:
36.40.Mr
36.40.Qv
61.46.Bc
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Received: 11 November 2008
Published: 19 February 2009
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| PACS: |
36.40.Mr
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(Spectroscopy and geometrical structure of clusters)
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36.40.Qv
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(Stability and fragmentation of clusters)
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61.46.Bc
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(Structure of clusters (e.g., metcars; not fragments of crystals; free or loosely aggregated or loosely attached to a substrate))
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[1] Kroto H W et al 1985 Nature 318 162
[2] Dresselhaus M S et al 1996 Science of Fullerenesand Carbon Nanotubes (New York: Academic) p 12
[3] Stephan O et al 1998 Appl. Phys. A 67 107
[4] Oku T et al 2004 Sci. Tech. Adv. Mater. 5635
[5] Oku T et al 2004 Solid State Commun. 130 171
[6] Oku T et al 2004 J. Phys. Chem. Solids 65369
[7] Oku T et al 2004 Physica B 351 184
[8] Ma Y W et al 2006 J. Mater. Chem. 16 2834
[9] Wu Q et al 2003 J. Am. Chem. Soc. 125 10176
[10] Sun M L et al 1995 Chem. Phys. Lett. 233279
[11] Seifert G et al 1997 Chem .Phys. Lett. 268352
[12] Golberg D et al 1998 Appl. Phys. Lett. 732441
[13] Wu H S et al 2003 J. Phys. Chem. A 107 204
[14] Xu X H et al 2001 J. Mol. Struct.: Theochem. 542 239
[15] Wu H S et al 2001 Chin. Sci. Bull. 46 1507
[16] Timoshkin A Y et al 2004 J. Am. Chem. Soc. 126 12141
[17] Belbruno J J 1999 Chem. Phys. Lett. 313 795
[18] Zhao M. et al 1993 J. Phys. Chem. 16 4023
[19] George P et al 1976 Tetrahedron 32 317
[20] Frisch M J et al 1998 Gaussian 98 revision A.11(Pittsburgh, PA: Gaussian, Inc.)
[21] Chen X et al 2005 J. Am. Chem. Soc. 1277982
[22] Zhang D J and Zhang R Q 2005 J. Mater. Chem. 15 3034
[23] Li J L et al 2007 J. Phys.: Condens. Matter 19 346228
[24] Rajendra R Z and Dunlap B I 2005 Phys. Rev. B 72 045439
[25] Costales A. et al 2005 J. Phys. Chem. B 10924352
[26] Costales A et al 2006 J. Phys. Chem. B 1104092
[27] Zhao M W et al 2006 J. Phys. Chem. B 1108764 |
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