The Extended Stability Range of Phosphorus Allotropes

被引：144

作者：

Bachhuber, Frederik ^{[1
]}

von Appen, Joerg ^{[2
]}

Dronskowski, Richard ^{[2
]}

Schmidt, Peer ^{[3
]}

Nilges, Tom ^{[4
]}

Pfitzner, Arno ^{[1
]}

Weihrich, Richard ^{[1
]}

机构：

[1] Univ Regensburg, Inst Anorgan Chem, D-93040 Regensburg, Germany

[2] Rhein Westfal TH Aachen, Inst Anorgan Chem, D-52056 Aachen, Germany

[3] BTU Cottbus Senftenberg, Fak Nat Wissensch, D-01968 Senftenberg, Germany

[4] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2014年 / 53卷 / 43期

关键词：

density functional calculations; phosphorus; structure elucidation; van der Waals interactions; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURE; CHEMISTRY; REPRESENTATION; SEMICONDUCTOR; POLYMER;

D O I：

10.1002/anie.201404147

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Phosphorus displays fascinating structural diversity and the discovery of new modifications continues to attract attention. In this work, a complete stability range of known and novel crystalline allotropes of phosphorus is described for the first time. This includes recently discovered tubular modifications and the prediction of not-yet-known crystal structures of [P-12] nanorods and not-yet-isolated [P-14] nanorods. Despite significant structural differences, all P allotropes consist of covalent substructures, which are held together by van der Waals interactions. Their correct reproduction by ab initio calculations is a core issue of current research. While some predictions with the established DFT functionals GGA and LDA differ significantly from experimental data in the description of the P allotropes, consistently excellent agreement with the GGA-D2 approach is used to predict the solid structures of the P nanorods.

引用

页码：11629 / 11633

页数：5

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