Hard numbers on soft matter

被引：78

作者：

Rydberg, H

Jacobson, N

Hyldgaard, P

Simak, SI

Lundqvist, BI ^{[1
]}

Langreth, DC

机构：

[1] Chalmers, Dept Appl Phys, S-41296 Gothenburg, Sweden

[2] Univ Gothenburg, S-41296 Gothenburg, Sweden

[3] Rutgers State Univ, Dept Phys & Astron, Ctr Mat Theory, Piscataway, NJ 08854 USA

来源：

SURFACE SCIENCE | 2003年 / 532卷

关键词：

construction and use of effective interatomic interactions; density functional calculations; many body and quasi-particle theories; chemisorption; growth; physical adsorption; sticking; surface energy;

D O I：

10.1016/S0039-6028(03)00109-2

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：

Graphitic systems are ideal examples of the soft-matter challenge for quantum mechanics that must account for both strong local atom bonds and weak nonlocal van der Waals interactions between atoms separated by empty space. Here a new density functional (DF), which encompasses nonlocal correlations among the electrons, is applied successfully to obtain structure, bonding, and compressibility, documenting the decisive role of the interlayer vdW interactions. The understanding emerging from this new extended-DF formulation has bearing on broad classes of problems, including surfaces, in physics, chemistry, biology, medicine, and technology, where we can now provide an efficient and accurate DF-theory account. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：606 / 610

页数：5

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