作者
Yunwen Tao, Wenli Zou, Daniel Sethio, Niraj Verma, Yue Qiu, Chuan Tian, Dieter Cremer, Elfi Kraka
发表日期
2019/2/18
期刊
Journal of Chemical Theory and Computation
卷号
15
期号
3
页码范围
1761-1776
出版商
American Chemical Society
简介
The local vibrational mode analysis developed by Konkoli and Cremer has been successfully applied to characterize the intrinsic bond strength via local bond stretching force constants in molecular systems. A wealth of new insights into covalent bonding and weak chemical interactions ranging from hydrogen, halogen, pnicogen, and chalcogen to tetrel bonding has been obtained. In this work we extend the local vibrational mode analysis to periodic systems, i.e. crystals, allowing for the first time a quantitative in situ measure of bond strength in the extended systems of one, two, and three dimensions. We present the study of one-dimensional polyacetylene and hydrogen fluoride chains and two-dimensional layers of graphene, water, and melamine-cyanurate as well as three-dimensional ice Ih and crystalline acetone. Besides serving as a new powerful tool for the analysis of bonding in crystals, a systematic …
引用总数
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