In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems
文献类型：期刊论文
| 作者 | Cremer, Dieter1; Tian, Chuan4; Qiu, Yue3; Verma, Niraj1; Sethio, Daniel1; Zou, Wenli2; Tao, Yunwen1,5; Kraka, Elfi1 |
| 刊名 | JOURNAL OF CHEMICAL THEORY AND COMPUTATION
 |
| 出版日期 | 2019-03-01 |
| 卷号 | 15期号:3页码:1761-1776 |
| ISSN号 | 1549-9618 |
| DOI | 10.1021/acs.jctc.8b01279 |
| 通讯作者 | Kraka, Elfi(ekraka@smu.edu) |
| 英文摘要 | 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 I-h and crystalline acetone. Besides serving as a new powerful tool for the analysis of bonding in crystals, a systematic comparison of the intrinsic bond strength in periodic systems and that in isolated molecules becomes possible, providing new details into structure and bonding changes upon crystallization. The potential application for the analysis of solid-state vibrational spectra will be discussed. |
| WOS关键词 | INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; AB-INITIO ; NONCOVALENT INTERACTIONS ; ORBITAL METHODS ; HYDROGEN-BOND ; BASIS-SETS ; SPECTRA ; SPECTROSCOPY ; IMPURITIES |
| 资助项目 | National Science Foundation[1464906] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000461533000024 |
| 出版者 | AMER CHEMICAL SOC |
| 资助机构 | National Science Foundation |
| 源URL | [http://119.78.100.186/handle/113462/134306]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Kraka, Elfi |
| 作者单位 | 1.Southern Methodist Univ, Dept Chem, 3215 Daniel Ave, Dallas, TX 75275 USA 2.Northwest Univ, Inst Modern Phys, Xian 710127, Shaanxi, Peoples R China 3.Univ Melbourne, Grimwade Ctr Cultural Mat Conservat, Sch Hist & Philosoph Studies, Fac Arts, Parkville, Vic 3052, Australia 4.SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA 5.Univ Oklahoma, Dept Chem & Biochem, Norman, OK 73019 USA |
| 推荐引用方式 GB/T 7714 | Cremer, Dieter,Tian, Chuan,Qiu, Yue,et al. In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION,2019,15(3):1761-1776. |
| APA | Cremer, Dieter.,Tian, Chuan.,Qiu, Yue.,Verma, Niraj.,Sethio, Daniel.,...&Kraka, Elfi.(2019).In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems.JOURNAL OF CHEMICAL THEORY AND COMPUTATION,15(3),1761-1776. |
| MLA | Cremer, Dieter,et al."In Situ Measure of Intrinsic Bond Strength in Crystalline Structures: Local Vibrational Mode Theory for Periodic Systems".JOURNAL OF CHEMICAL THEORY AND COMPUTATION 15.3(2019):1761-1776. |
入库方式： OAI收割
来源：近代物理研究所
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