Interaction between hydrogen molecules and metallofullerenes

Mina Yoon; Shenyuan Yang; Zhenyu Zhang

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Interaction between hydrogen molecules and metallofullerenes

机译：氢分子与金属富勒烯之间的相互作用

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Within first-principles density functional theory, we explore the feasibility of usingmetallofullerenes as efficient hydrogen storage media. In particular, we systematically investigatethe interaction between hydrogen molecules and La encapsulated all-carbon fullerenes, C_n (20 n82), focusing on the role of transferred charges between the metal atoms and fullerenes on theaffinity of hydrogen molecules to the metallofullerenes. Our calculations show that three electronsare transferred from La atom to fullerene cages, while the induced charges are mostly screened bythe fullerene cages. We find the local enhancement of molecular hydrogen affinity to the fullerenesto be sensitively dependent on the local bonding properties, rather than on the global chargingeffects

机译：在第一性原理密度泛函理论中，我们探索了使用金属富勒烯作为有效氢存储介质的可行性。特别是，我们系统地研究了氢分子与La封装的全碳富勒烯C_n（20 n82）之间的相互作用，重点研究了金属原子和富勒烯之间转移的电荷对氢分子与金属富勒烯亲和力的作用。我们的计算表明，三个电子从La原子转移到富勒烯笼中，而感应电荷大部分被富勒烯笼屏蔽。我们发现分子氢对富勒烯的亲和力的局部增强敏感地取决于局部键合特性，而不是全局充电效应

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《The Journal of Chemical Physics》 |2009年第6期|共5页
作者
Mina Yoon; Shenyuan Yang; Zhenyu Zhang;
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正文语种 eng
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Interaction; hydrogen; molecules;

机译：相互作用氢分子;

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1. Interaction between hydrogen molecules and metallofullerenes [J] . Mina Yoon, Shenyuan Yang, Zhenyu Zhang The Journal of Chemical Physics . 2009,第6期

机译：氢分子与金属富勒烯之间的相互作用
2. Topology of electron-electron interactions in atoms and molecules. III. Morphology of electron intracule density in two ~1#SIGMA#_g~+ states of the hydrogen molecule [J] . Jerzy Cioslowski, Guanghua Liu, Jacek Rychlewski, The Journal of Chemical Physics . 1999,第8期

机译：原子和分子中电子与电子相互作用的拓扑。三，氢分子在两个〜1＃SIGMA＃_g〜+状态下电子微粒密度的形态
3. Unconventional CH delta+center dot center dot center dot N hydrogen bonding interactions in the stepwise solvation of the naphthalene radical cation by hydrogen cyanide and acetonitrile molecules [J] . Platt Sean P., Attah Isaac K., El-Shall M. S., Physical chemistry chemical physics: PCCP . 2016,第4期

机译：氰化氢和乙腈分子逐步溶剂化萘自由基阳离子中的非常规CHδ+中心点中心点中心点中心点N氢键相互作用
4. RNA-small molecule complexes as models for salt bridge and hydrogen bond interactions [C] . Jovana Vusurovic, Kathrin Breuker ASMS Conference on Mass Spectrometry and Allied Topics . 2016

机译：RNA-小分子复合物作为盐桥和氢键相互作用的模型
5. HYDROGEN BONDS AND OTHER ION-MOLECULE INTERACTIONS. [D] . DEITERS, ROSE MARY. 1967

机译：氢键和其他离子分子相互作用。
6. Coordination Chemistry of Saturated Molecules Special Feature: Nature of hydrogen interactions with Ni(II) complexes containing cyclic phosphine ligands with pendant nitrogen bases [O] . Aaron D. Wilson, R. K. Shoemaker, A. Miedaner, 2007

机译：饱和分子的配位化学特殊功能：与含环膦配体和氮侧基的Ni（II）配合物的氢相互作用性质
7. Interplay between Hydrogen Bonding and Molecule-Substrate Interactions in the Case of Terephthalic Acid Molecules on Cu(001) Surfaces [O] . Fuhr, Javier Daniel, Carrera, Alvaro Daniel, Murillo Quiros, Natalia Maria, 2017

机译：在Cu（001）表面上对苯二甲酸分子的情况下，氢键与分子-底物相互作用之间的相互作用
8. THE SHORT-RANGE INTERACTION BETWEEN HYDROGEN MOLECULES [R] . A. K. McMahan, H. Beck, J. A. Krumhansl 1974

机译：氢分子间的短程相互作用

Interaction between hydrogen molecules and metallofullerenes

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