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Based on the Gupta-type semi-empirical inter-atomic many body potential, the melting properties of Aln(n=13–32) clusters are systematically investigated by using the molecular dynamics method combined with the simulated annealing and quenching techniques. Our results show that, except for several sizes (Al13 and Al19), in general the heat capacity curves all are in disorder (no obvious single-peak), which are consistent with the experimental observations that small aluminum clusters have messy heat capacity curves in the melting process. Reasons for the different melting behaviors (whether they exhibit regular or irregular heat capacity curves) of these small Al clusters can be explored by analyzing the energy distributions of the simulated quenching structures of these clusters at different temperatures. For the clusters with disordered heat capacity curves one can obtain the melting points from analyzing the atomic equivalence indexes of those clusters, and the variations of the calculated melting points of the aluminum clusters with increasing cluster size are in agreement with the experimental observations.
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Keywords:
- Gupta potential /
- cluster /
- molecular dynamics /
- melting
[1] Wang G H 2003 Cluster Physics (Shanghai: Shanghai Scientific and Technology Press) p1-9 (in Chinese) [王广厚 2003 团簇物理学 (上海: 上海科学技术出版社) 第1–9页]
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[7] Duan H M, Ding F, Rosén A, Harutyunyan A R, Curtarolo S, Bolton K 2007 Chem. Phys. 333 57
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[9] Shvartsburg A A, Jarrold M F 2000 Phys. Rev. Lett. 85 2530
[10] Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518
[11] Lu S, Zhang J, Duan H 2009 Chem. Phys. 363 7
[12] Doye J P K 2006 Comp. Mater. Sci. 35 227
[13] Liu Z L, Cai L C, Chen X R Jing F Q 2008 Phys. Rev. B 77 024103
[14] Verstraete M J, Charlier J C 2005 Appl. Phys. Lett. 86 191917
[15] Cox D M, Trevor D J, Whetten R L, Rohlfing E A, Kaldor A 1986 J. Chem. Phys. 84 4651
[16] Gong X G, Kumar V 1993 Phys. Rev. Lett. 70 2078
[17] Shimojo F, Ohmura S, Kalia R K, Nakano A, Vashishta P 2010 Phys. Rev. Lett. 104 126102
[18] Neal C M, Starace A K, Jarrold M F, Joshi K, Krishnamurty S, Kanhere D G 2007 J. Phys. Chem. C 111 17788
[19] Michaelian K, Rendón N, Garzón I L 1999 Phys. Rev. B 60 2000
[20] Rodríguez-López J L, Aguilera-Granja F, Michaelian K, Vega A 2003 Phys. Rev. B 67 174413
[21] Zhang W, Zhang F, Zhu Z 2006 Phys. Rev. B 74 033412
[22] Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[23] Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684
[24] Bonai-Koutecký V, Jellinek J, Wiechert M, Fantucci P 1997 J. Chem. Phys. 107 6321
[25] Liu J T, Duan H M 2009 Acta Phys. Sin. 58 4826 (in Chinese) [刘建廷, 段海明 2009 物理学报 58 4826]
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[1] Wang G H 2003 Cluster Physics (Shanghai: Shanghai Scientific and Technology Press) p1-9 (in Chinese) [王广厚 2003 团簇物理学 (上海: 上海科学技术出版社) 第1–9页]
[2] Li G J, Wang Q, Li H T, Wang K, He J C 2008 Chin. Phys. B 17 3343
[3] Aguado A, López J M 2005 Phys. Rev. B 72 205420
[4] Jesser W A, Shneck R Z, Gile W W 2004 Phys. Rev. B 69 144121
[5] Cawkwell M J, Nguyen-Manh D, Pettifor D G, Vitek V 2006 Phys. Rev. B 73 064104
[6] Yang Q W, Zhu R Z 2005 Acta Phys. Sin. 54 4245 (in Chinese) [杨全文, 朱如曾 2005 物理学报 54 4245]
[7] Duan H M, Ding F, Rosén A, Harutyunyan A R, Curtarolo S, Bolton K 2007 Chem. Phys. 333 57
[8] Neal C M, Starace A K, Jarrold M F 2007 Phys. Rev. B 76 054113
[9] Shvartsburg A A, Jarrold M F 2000 Phys. Rev. Lett. 85 2530
[10] Alavi S, Thompson D L 2006 J. Phys. Chem. A 110 1518
[11] Lu S, Zhang J, Duan H 2009 Chem. Phys. 363 7
[12] Doye J P K 2006 Comp. Mater. Sci. 35 227
[13] Liu Z L, Cai L C, Chen X R Jing F Q 2008 Phys. Rev. B 77 024103
[14] Verstraete M J, Charlier J C 2005 Appl. Phys. Lett. 86 191917
[15] Cox D M, Trevor D J, Whetten R L, Rohlfing E A, Kaldor A 1986 J. Chem. Phys. 84 4651
[16] Gong X G, Kumar V 1993 Phys. Rev. Lett. 70 2078
[17] Shimojo F, Ohmura S, Kalia R K, Nakano A, Vashishta P 2010 Phys. Rev. Lett. 104 126102
[18] Neal C M, Starace A K, Jarrold M F, Joshi K, Krishnamurty S, Kanhere D G 2007 J. Phys. Chem. C 111 17788
[19] Michaelian K, Rendón N, Garzón I L 1999 Phys. Rev. B 60 2000
[20] Rodríguez-López J L, Aguilera-Granja F, Michaelian K, Vega A 2003 Phys. Rev. B 67 174413
[21] Zhang W, Zhang F, Zhu Z 2006 Phys. Rev. B 74 033412
[22] Cleri F, Rosato V 1993 Phys. Rev. B 48 22
[23] Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A, Haak J R 1984 J. Chem. Phys. 81 3684
[24] Bonai-Koutecký V, Jellinek J, Wiechert M, Fantucci P 1997 J. Chem. Phys. 107 6321
[25] Liu J T, Duan H M 2009 Acta Phys. Sin. 58 4826 (in Chinese) [刘建廷, 段海明 2009 物理学报 58 4826]
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