Solid state adaptive natural density partitioning: a tool for deciphering multi-center bonding in periodic systems

被引：138

作者：

Galeev, Timur R. ^{[1
]}

Dunnington, Benjamin D. ^{[2
,3
]}

Schmidt, J. R. ^{[2
,3
]}

Boldyrev, Alexander I. ^{[1
]}

机构：

[1] Utah State Univ, Dept Chem & Biochem, Logan, UT 84322 USA

[2] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA

[3] Univ Wisconsin, Inst Theoret Chem, Madison, WI 53706 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2013年 / 15卷 / 14期

基金：

美国国家科学基金会;

关键词：

INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AB-INITIO; RESONANCE THEORY; ORBITAL METHODS; BASIS-SETS; DELOCALIZATION; LOCALIZATION; CLUSTERS; ANALOGS;

D O I：

10.1039/c3cp50350j

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：

A new tool to elucidate chemical bonding in bulk solids, surfaces and nanostructures has been developed. Solid State Adaptive Natural Density Partitioning (SSAdNDP) is a method to interpret chemical bonding in terms of classical lone pairs and two-center bonds, as well as multi-center delocalized bonds. Here we extend the domain of AdNDP to bulk materials and interfaces, yielding SSAdNDP. We demonstrate the versatility of the method by applying it to several systems featuring both localized and many-center chemical bonding, and varying in structural complexity: boron a-sheet, magnesium diboride and the Na8BaSn6 Zintl phase.

引用

页码：5022 / 5029

页数：8

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