STRUCTURAL STUDY OF AL147

被引:7
作者
DEBIAGGI, S [1 ]
CARO, A [1 ]
机构
[1] UNIV NACL COMAHUE,RA-8300 NEUQUEN,ARGENTINA
来源
PHYSICAL REVIEW B | 1992年 / 46卷 / 11期
关键词
D O I
10.1103/PhysRevB.46.7322
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The energetics and structure of several atomic configurations of Al147 are studied in the framework of semiempirical quantum chemistry via molecular dynamics and simulated annealing. It is found that the structures corresponding to energy minima correspond to disordered configurations without symmetry. This result extends recent reports on similar conclusions for Al13 and Al55.
引用
收藏
页码:7322 / 7325
页数:4
相关论文
共 12 条
[1]   QUANTUM-CHEMICAL MOLECULAR-DYNAMICS APPLIED TO S-P METALS [J].
CARO, A ;
DEDEBIAGGI, SR ;
VICTORIA, M .
PHYSICAL REVIEW B, 1990, 41 (02) :913-919
[2]  
DEBIAGGI S, IN PRESS J PHYS COND
[3]  
DEBIAGGI S, 1992, 1991 P INT S PHYS CH, P375
[4]   STRUCTURE AND BONDING IN SMALL ALUMINUM CLUSTERS [J].
JONES, RO .
PHYSICAL REVIEW LETTERS, 1991, 67 (02) :224-227
[5]   MOLECULAR-DYNAMICS USING THE TIGHT-BINDING APPROXIMATION [J].
LAASONEN, K ;
NIEMINEN, RM .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (06) :1509-1520
[6]  
LIU F, COMMUNICTION
[7]  
ROETHLISBERGER U, 1992, J CHEM PHYS, V96, P1248
[8]   UNIVERSAL FEATURES OF THE EQUATION OF STATE OF METALS [J].
ROSE, JH ;
SMITH, JR ;
GUINEA, F ;
FERRANTE, J .
PHYSICAL REVIEW B, 1984, 29 (06) :2963-2969
[9]   LOW-LYING VALENCE ELECTRONIC STATES OF THE ALUMINUM DIMER [J].
UPTON, TH .
JOURNAL OF PHYSICAL CHEMISTRY, 1986, 90 (05) :754-759
[10]   STABILITY OF FACE-CENTERED CUBIC AND ICOSAHEDRAL LENNARD-JONES CLUSTERS [J].
VANDEWAAL, BW .
JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (06) :3407-3408