LDA approximation based analysis of the adsorption of O3 by boron nitride sheet

被引：39

作者：

Chigo Anota, E. ^{[1
]}

Hernandez Cocoletzi, H. ^{[1
]}

Rubio Rosas, E. ^{[2
]}

机构：

[1] Univ Autonoma Puebla, Fac Ingn Quim, Puebla 72570, Mexico

[2] Ctr Univ Vinculac, Puebla 72570, Mexico

来源：

EUROPEAN PHYSICAL JOURNAL D | 2011年 / 63卷 / 02期

关键词：

DENSITY-FUNCTIONAL THEORY; LITHIUM;

D O I：

10.1140/epjd/e2011-10608-4

中图分类号：

O43 [光学];

学科分类号：

070207 [光学];

摘要：

Based on the density functional theory whitin the local density aproximation, we investigated the adsorption of the ozone molecule by the boron nitride sheet. To model the sheet we used a planar C (n) H (m) cluster; four high symmetry sites in the mesh were considered. A total energy calculation indicates that the boron nitride sheet remains planar and the ozone is adsorbed with an energy of 0.41 eV; the ozone reacts with the sheet forming an epoxy group and an oxygen molecule in an unstable configuration.

引用

页码：271 / 273

页数：3

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