On the calculation of the energies of dissociation, cohesion, vacancy formation, electron attachment, and the ionization potential of small metallic clusters containing a monovacancy

被引：1

作者：

Pogosov, V. V. ^{[1
]}

Reva, V. I. ^{[1
]}

机构：

[1] Zaporozhye Natl Tech Univ, UA-69063 Zaporozhe, Ukraine

来源：

PHYSICS OF METALS AND METALLOGRAPHY | 2017年 / 118卷 / 09期

关键词：

metallic clusters; vacancy; cohesion energy; vacancy-formation energy; ionization potential; model of stable jellium; STABILIZED JELLIUM MODEL; LITHIUM CLUSTERS; BINDING-ENERGIES; WORK FUNCTION; SURFACE; SIZE; REPRESENTATION; NANOPARTICLES; TEMPERATURE; TENSION;

D O I：

10.1134/S0031918X17070080

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

In terms of the model of stable jellium, self-consistent calculations of spatial distributions of electrons and potentials, as well as of energies of dissociation, cohesion, vacancy formation, electron attachment, and ionization potentials of solid clusters of Mg (N) , Li (N) (with N 254 ) and of clusters containing a vacancy (N 12) have been performed. The contribution of a monovacancy to the energy of the cluster and size dependences of its characteristics and of asymptotics have been discussed. Calculations have been performed using a SKIT-3 cluster at Glushkov Institute of Cybernetics, National Academy of Sciences, Ukraine (Rpeak = 7.4 Tflops).

引用

页码：827 / 838

页数：12