ELECTRONIC STATES IN METAL-AMMONIA SOLUTIONS

被引：64

作者：

DENG, ZH

MARTYNA, GJ

KLEIN, ML

机构：

[1] Department of Chemistry, University of Pennsylvania, Philadelphia

来源：

PHYSICAL REVIEW LETTERS | 1993年 / 71卷 / 02期

关键词：

D O I：

10.1103/PhysRevLett.71.267

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Quantum simulation studies have been performed on metal-ammonia solutions for a wide range of concentrations using a model consisting of excess electrons in a molecular solvent. At low electron concentrations, the electron density is localized, and the electrons pair to form peanut-shaped bipolarons. At higher electron concentrations, the bipolarons exhibit a tendency to cluster. Eventually, at yet higher concentrations, the electron density becomes delocalized and spans the system indicating that the system has become metallic.

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页码：267 / 270

页数：4

相关论文

共 28 条

[1] UNIFIED APPROACH FOR MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY [J].

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1985, 55 (22) :2471-2474

[2]

DENG Z, IN PRESS

[3] STRUCTURE AND DYNAMICS OF BIPOLARONS IN LIQUID-AMMONIA [J].

DENG, ZH ;

MARTYNA, GJ ;

KLEIN, ML .

PHYSICAL REVIEW LETTERS, 1992, 68 (16) :2496-2499

[4] APPROACH TO METALLIC BEHAVIOR IN METAL MOLTEN-SALT SOLUTIONS [J].

FOIS, E ;

SELLONI, A ;

PARRINELLO, M .

PHYSICAL REVIEW B, 1989, 39 (07) :4812-4815

[5] CARBON - THE NATURE OF THE LIQUID-STATE [J].

GALLI, G ;

MARTIN, RM ;

CAR, R ;

PARRINELLO, M .

PHYSICAL REVIEW LETTERS, 1989, 63 (09) :988-991

[6] CANONICAL DYNAMICS - EQUILIBRIUM PHASE-SPACE DISTRIBUTIONS [J].

HOOVER, WG .

PHYSICAL REVIEW A, 1985, 31 (03) :1695-1697

[7] IONIC SOLVATION IN NONAQUEOUS SOLVENTS - THE STRUCTURE OF LI+ AND CL- IN METHANOL, AMMONIA, AND METHYLAMINE [J].

IMPEY, RW ;

SPRIK, M ;

KLEIN, ML .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1987, 109 (20) :5900-5904

[8] METAL-NONMETAL TRANSITION IN METAL-AMMONIA SOLUTIONS [J].

JORTNER, J ;

COHEN, MH .

PHYSICAL REVIEW B, 1976, 13 (04) :1548-1568

[9]

Lundqvist S., 1983, THEORY INHOMOGENEOUS

[10] SOLVATION AND IONIZATION OF ALKALI-METALS IN LIQUID-AMMONIA - A PATH INTEGRAL MONTE-CARLO STUDY [J].

MARCHI, M ;

SPRIK, M ;

KLEIN, ML .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1990, 2 (26) :5833-5848