Melting of small Sn clusters by ab initio molecular dynamics simulations -: art. no. 165408

被引:48
作者
Chuang, FC [1 ]
Wang, CZ
Ogüt, S
Chelikowsky, JR
Ho, KM
机构
[1] Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA
[2] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA
[3] Univ Illinois, Dept Phys, Chicago, IL 60607 USA
[4] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA
[5] Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA
关键词
D O I
10.1103/PhysRevB.69.165408
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Ab initio Langevin molecular dynamics simulations were performed to study the structural transformation of tin clusters Sn-x (x=6, 7, 10, and 13) at high temperatures. The melting temperatures of these clusters were estimated to be 1300 K, 2100 K, 2000 K, and 1900 K, respectively, which are all above the melting temperature (505 K) of bulk tin. These results are consistent with recent ion mobility measurements.
引用
收藏
页码:165408 / 1
页数:12
相关论文
共 30 条
[1]   Melting of isolated tin nanoparticles [J].
Bachels, T ;
Güntherodt, HJ ;
Schäfer, R .
PHYSICAL REVIEW LETTERS, 2000, 85 (06) :1250-1253
[2]   SIMULATION OF SI CLUSTERS VIA LANGEVIN MOLECULAR-DYNAMICS WITH QUANTUM FORCES [J].
BINGGELI, N ;
MARTINS, JL ;
CHELIKOWSKY, JR .
PHYSICAL REVIEW LETTERS, 1992, 68 (19) :2956-2959
[3]   Melting in metallic Sn nanoparticles studied by surface Brillouin scattering and synchrotron-x-ray diffraction [J].
Bottani, CE ;
Bassi, AL ;
Tanner, BK ;
Stella, A ;
Tognini, P ;
Cheyssac, P ;
Kofman, R .
PHYSICAL REVIEW B, 1999, 59 (24) :15601-15604
[4]   GROUND-STATE OF THE ELECTRON-GAS BY A STOCHASTIC METHOD [J].
CEPERLEY, DM ;
ALDER, BJ .
PHYSICAL REVIEW LETTERS, 1980, 45 (07) :566-569
[5]   HIGHER-ORDER FINITE-DIFFERENCE PSEUDOPOTENTIAL METHOD - AN APPLICATION TO DIATOMIC-MOLECULES [J].
CHELIKOWSKY, JR ;
TROULLIER, N ;
WU, K ;
SAAD, Y .
PHYSICAL REVIEW B, 1994, 50 (16) :11355-11364
[6]   ALGORITHMS FOR PREDICTING THE STRUCTURAL-PROPERTIES OF CLUSTERS [J].
CHELIKOWSKY, JR ;
TROULLIER, N ;
JING, X ;
DEAN, D ;
BINGGELI, N ;
WU, K ;
SAAD, Y .
COMPUTER PHYSICS COMMUNICATIONS, 1995, 85 (03) :325-335
[7]  
CHELIKOWSKY JR, 1996, MAT RES SOC S P, V408
[8]   Melting of nanostructured Sn probed by in-situ x-ray diffraction [J].
Depero, LE ;
Bontempi, E ;
Sangaletti, L ;
Pagliara, S .
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (03) :1400-1403
[9]   Forces in molecules [J].
Feynman, RP .
PHYSICAL REVIEW, 1939, 56 (04) :340-343
[10]   MELTING FOR LEAD PARTICLES OF VERY SMALL SIZES - INFLUENCE OF SURFACE PHENOMENA [J].
GARRIGOS, R ;
CHEYSSAC, P ;
KOFMAN, R .
ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS, 1989, 12 (1-4) :497-500