Improved description of soft layered materials with van der Waals density functional theory

被引：220

作者：

Graziano, Gabriella ^{[1
,2
,3
]}

Klimes, Jiri ^{[1
,2
]}

Fernandez-Alonso, Felix ^{[3
,4
]}

Michaelides, Angelos ^{[1
,2
]}

机构：

[1] UCL, London Ctr Nanotechnol, Thomas Young Ctr, London WC1E 6BT, England

[2] UCL, Dept Chem, London WC1E 6BT, England

[3] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England

[4] UCL, Dept Phys & Astron, London WC1E 6BT, England

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2012年 / 24卷 / 42期

基金：

英国工程与自然科学研究理事会; 欧洲研究理事会; 英国科学技术设施理事会;

关键词：

TOTAL-ENERGY CALCULATIONS; EXCHANGE-ENERGY; BORON-NITRIDE; GRAPHITE; APPROXIMATION; ACCURATE; FORCES;

D O I：

10.1088/0953-8984/24/42/424216

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The accurate description of van der Waals forces within density functional theory is currently one of the most active areas of research in computational physics and chemistry. Here we report results on the structural and energetic properties of graphite and hexagonal boron nitride, two layered materials where interlayer binding is dominated by van der Waals forces. Results from several density functionals are reported, including the optimized Becke88 van der Waals (optB88-vdW) and the optimized PBE van der Waals (optPBE-vdW) (Klimes et al 2010 J. Phys.: Condens. Matter 22 022201) functionals. Where comparison to experiment and higher-level theory is possible, the results obtained from the two new van der Waals density functionals are in good agreement. An analysis of the physical nature of the interlayer binding in both graphite and hexagonal boron nitride is also reported.

引用

页数：8

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