PARTICLE-SIZE EFFECTS IN EMBEDDED-ATOM APPROXIMATION ANALYTICAL AND NUMERICAL INVESTIGATIONS OF NI, PD, CU, AG, AND AU

被引：6

作者：

FRITSCHE, HG

机构：

[1] Institut für Physikalische Chemie, Chemisch-Geowissenschaftlichen Fakultät, Friedrich-Schiller-Universität, Jena, Am Steiger 3, Haus 3

来源：

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS | 1995年 / 191卷

关键词：

SMALL AND MESOSCOPIC PARTICLES; SIZE EFFECTS; ANALYTICAL CLUSTER MODEL; EMBEDDED ATOM APPROXIMATION;

D O I：

10.1524/zpch.1995.191.Part_2.219

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：

Shell-like particles of Ni, Pd, Cu, Ag, and An have been studied. Based on the embedded atom approximation of the total energy, analytical formulae have been derived for the particle size dependence of the cohesive energy, the surface energy, and the isotropic surface stress. The agreement with numerical results is very well for particles with more than 10 atoms. A comparison with similar results of van der Waals particles and with particles of ion pairs suggests, that the form of the derived expressions is mainly determined by geometrical factors of the particles, but the values of the coefficients strongly depend on the specific interactions inside the particle.

引用

页码：219 / 227

页数：9

共 14 条

[1] SPECTROSCOPIC PROPERTIES OF 41 ELECTRONIC STATES OF PD2 [J].

BALASUBRAMANIAN, K .

JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (10) :6310-6315

[2]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[3] MODEL OF METALLIC COHESION - THE EMBEDDED-ATOM METHOD [J].

DAW, MS .

PHYSICAL REVIEW B, 1989, 39 (11) :7441-7452

[4] EMBEDDED-ATOM METHOD - DERIVATION AND APPLICATION TO IMPURITIES, SURFACES, AND OTHER DEFECTS IN METALS [J].

DAW, MS ;

BASKES, MI .

PHYSICAL REVIEW B, 1984, 29 (12) :6443-6453

[5] THE EMBEDDED-ATOM METHOD - A REVIEW OF THEORY AND APPLICATIONS [J].

DAW, MS ;

FOILES, SM ;

BASKES, MI .

MATERIALS SCIENCE REPORTS, 1993, 9 (7-8) :251-310

[6] APPLICATION OF THE EMBEDDED-ATOM METHOD TO LIQUID TRANSITION-METALS [J].

FOILES, SM .

PHYSICAL REVIEW B, 1985, 32 (06) :3409-3415

[7]

FOILES SM, 1986, PHYS REV B, V33, P7983, DOI 10.1103/PhysRevB.33.7983

[8] PARTICLE-SIZE EFFECTS IN PAIR POTENTIAL APPROXIMATION .2. PARTICLES OF ION-PAIRS [J].

FRITSCHE, HG .

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1995, 189 :53-62

[9] PARTICLE-SIZE EFFECTS IN PAIR POTENTIAL APPROXIMATION .1. VAN-DER-WAALS PARTICLES [J].

FRITSCHE, HG .

ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS, 1994, 187 :195-202

[10]

FRITSCHE HG, IN PRESS

← 1 2 →