Theoretical study of hydrogenated tetrahedral aluminum clusters

Ichikawa K.; Ikeda Y.; Wagatsuma A.; Watanabe K.; Szarek P.; Tachibana A.

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Theoretical study of hydrogenated tetrahedral aluminum clusters

机译：氢化四面体铝团簇的理论研究

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We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al_4) cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al - H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor.

机译：我们使用从头算量子化学计算，报告了从四面体铝（Al_4）团簇衍生的氢化铝的结构。我们对氢化铝的结合能的计算表明，这些氢化物的稳定性随着吸附更多的氢原子而增加，而Al-H键的稳定性降低。我们还使用最近基于电子应力张量开发的方法来分析和讨论这些簇的化学键。

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《International Journal of Quantum Chemistry》 |2011年第14期|共8页
作者
Ichikawa K.; Ikeda Y.; Wagatsuma A.; Watanabe K.; Szarek P.; Tachibana A.;
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正文语种 eng
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关键词
hydrogenated aluminum cluster; stress tensor; theory of chemical bond; wave function analysis;

机译：氢化铝团簇;应力张量;化学键理论;波函数分析;

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1. Theoretical study of hydrogenated tetrahedral aluminum clusters [J] . Ichikawa K., Ikeda Y., Wagatsuma A., International Journal of Quantum Chemistry . 2011,第14期

机译：氢化四面体铝团簇的理论研究
2. Theoretical Study of the Structure and Stability of Stepwise Hydrogenated Aluminum Clusters Al44H (n) (n=1-24) [J] . Charkin O. P., Klimenko N. M. Russian Journal of Inorganic Chemistry . 2018,第4期

机译：逐步氢化铝簇的结构和稳定性的理论研究Al44H（n）（n = 1-24）
3. Theoretical Study of the Isomerism of Stepwise-Hydrogenated B-Doped Aluminum Clusters Bal_(12)H_(2n)~- (n=1-6) with the [B@Al_(12)]~- Framework [J] . O. P. Charkin, N. M. Klimenko, D. O. Charkin Russian Journal of Inorganic Chemistry . 2006,第5期

机译：[B @ Al_（12）]〜-骨架的逐步加氢硼掺杂铝团簇Bal_（12）H_（2n）〜-（n = 1-6）异构体的理论研究
4. Theoretical Study of Small Aluminum Clusters and Li Adsorption on the Surfaces [C] . Dongmei Li, Zhihua Xiong, Qixin Wan, Asia-Pacific Power and Energy Engineering Conference;APPEEC 2009 . 2009

机译：小铝团簇和表面锂吸附的理论研究
5. First Principle Studies on Oxidation of Aluminum 13 Anion Cluster and Hydrogen Desorption from Hydrogenated Silicon (100) Surface. [D] . Yuan, Qinghong. 2010

机译：铝13阴离子簇的氧化和氢从氢化硅（100）表面脱附的第一原理研究。
6. Theoretical Study on Carrier Mobility of Hydrogenated Graphene/Hexagonal Boron-Nitride Heterobilayer [O] . Zhenqiang Ye, Hua Geng, Xiaoping Zheng 2018

机译：氢化石墨烯/六方氮化硼异质双分子层载流子迁移率的理论研究
7. Theoretical study of hydrogenated tetrahedral aluminum clusters [O] . Kazuhide Ichikawa, Yuji Ikeda, Ayumu Wagatsuma, 2016

机译：氢化四面体铝簇的理论研究

Theoretical study of hydrogenated tetrahedral aluminum clusters

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