A model metal potential exhibiting polytetrahedral clusters

被引:57
作者
Doye, JPK [1 ]
机构
[1] Univ Cambridge, Chem Lab, Cambridge CB2 1EW, England
关键词
D O I
10.1063/1.1574797
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Putative global minima have been located for clusters interacting with an aluminum glue potential for Nless than or equal to190. Virtually all the clusters have polytetrahedral structures, which for larger sizes involve an ordered array of disclinations that are similar to those in the Z, H, and sigma Frank-Kasper phases. Comparisons of sequences of larger clusters suggest that the majority of the global minima will adopt the bulk face-centered-cubic structure beyond Napproximate to500. (C) 2003 American Institute of Physics.
引用
收藏
页码:1136 / 1147
页数:12
相关论文
共 89 条
[1]   Clusters of aluminium, a density functional study [J].
Ahlrichs, R ;
Elliott, SD .
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1999, 1 (01) :13-21
[2]   Ionization potential of aluminum clusters [J].
Akola, J ;
Hakkinen, H ;
Manninen, M .
PHYSICAL REVIEW B, 1998, 58 (07) :3601-3604
[3]   Photoelectron spectra of aluminum cluster anions:: Temperature effects and ab initio simulations [J].
Akola, J ;
Manninen, M ;
Häkkinen, H ;
Landman, U ;
Li, X ;
Wang, LS .
PHYSICAL REVIEW B, 1999, 60 (16) :11297-11300
[4]   Aluminum cluster anions:: Photoelectron spectroscopy and ab initio simulations [J].
Akola, J ;
Manninen, M ;
Häkkinen, H ;
Landman, U ;
Li, X ;
Wang, LS .
PHYSICAL REVIEW B, 2000, 62 (19) :13216-13228
[5]   Electronic and atomic structure, and magnetism of transition-metal clusters [J].
Alonso, JA .
CHEMICAL REVIEWS, 2000, 100 (02) :637-677
[6]  
[Anonymous], 1999, GEOMETRIC FRUSTRATIO
[7]  
[Anonymous], 1988, INTRO QUASICRYSTALS
[8]   AL4MN QUASI-CRYSTAL ATOMIC-STRUCTURE, DIFFRACTION DATA AND PENROSE TILING [J].
AUDIER, M ;
GUYOT, P .
PHILOSOPHICAL MAGAZINE B-PHYSICS OF CONDENSED MATTER STATISTICAL MECHANICS ELECTRONIC OPTICAL AND MAGNETIC PROPERTIES, 1986, 53 (01) :L43-L51
[9]   COMPETITION BETWEEN ATOMIC SHELL AND ELECTRONIC SHELL STRUCTURES IN ALUMINUM CLUSTERS [J].
BAGUENARD, B ;
PELLARIN, M ;
LERME, J ;
VIALLE, JL ;
BROYER, M .
JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (01) :754-755
[10]  
BAILEY MS, IN PRESS EUR PHYS D