Modeling proton transfer and polarons in a molecular crystal diamino-dinitroethylene

被引：24

作者：

Kimmel, Anna V. ^{[1
,2
,4
]}

Ramo, David Munoz ^{[1
,4
]}

Sushko, Peter V. ^{[1
,4
]}

Shluger, Alexander L. ^{[1
,4
]}

Kuklja, Maija M. ^{[3
]}

机构：

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

[2] Univ Nevada, Dept Phys, Las Vegas, NV 89154 USA

[3] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA

[4] UCL, London Ctr Nanotechnol, London WC1E 6BT, England

来源：

PHYSICAL REVIEW B | 2009年 / 80卷 / 13期

关键词：

DENSITY-FUNCTIONAL THEORY; EQUATION-OF-STATE; AB-INITIO; ELECTRONIC-STRUCTURE; HYDROGEN-TRANSFER; SOLIDS; 1,1-DIAMINO-2,2-DINITROETHYLENE; DECOMPOSITION; POLYETHYLENE; COMPRESSION;

D O I：

10.1103/PhysRevB.80.134108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We applied embedded cluster and periodic methods to modeling the intramolecular and intermolecular hydrogen transfer and electron and hole trapping in a crystalline 1,1-diamino-2,2-dinitroethylene (DADNE) by means of density-functional theory and B3LYP functional. We predict self-trapping of both electrons and holes to occur and be accompanied by a strong lattice distortion in perfect DADNE crystals. The results also demonstrate that a combination of periodic and embedded-cluster techniques serve as a powerful simulation tool for revealing intricate details of the proton transfer in molecular crystals.

引用

页数：12

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