Effects of hydrogen hosting on cage structures of boron clusters: density functional study of BmHn (m=5-10 and n <= m) complexes

Boyukata M; Ozdogan C; Guvenc ZB

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Effects of hydrogen hosting on cage structures of boron clusters: density functional study of BmHn (m=5-10 and n <= m) complexes

机译：氢寄主对硼团簇笼结构的影响：BmHn（m = 5-10和n <= m）配合物的密度泛函研究

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The structural stability of hydrogen bonded boron microclusters has been studied by using the density functional theory. Effects of the increasing number of hydrogen atoms on the cage geometries of B-5-B-10 clusters, and the distortion of the cage configurations of the boranes are assessed. The possible stable structures of BmHn(m = 5-10 and n <= m) boron hydrides, their binding energies, HOMO-LUMO energy gaps and the total atomic charges of the B-m in the complexes are determined. For the series of B5Hn, B7Hn, and B9Hn major structural changes are observed.

机译：利用密度泛函理论研究了氢键硼微团簇的结构稳定性。评估了氢原子数目增加对B-5-B-10簇的笼形几何以及硼烷笼形畸变的影响。确定了BmHn（m = 5-10和n <= m）氢化硼的可能稳定结构，它们的结合能，HOMO-LUMO能隙和配合物中B-m的总原子电荷。对于B5Hn，B7Hn和B9Hn系列，观察到主要结构变化。

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《Physica Scripta: An International Journal for Experimental and Theoretical Physics》 |2008年第2期|共7页
作者
Boyukata M; Ozdogan C; Guvenc ZB;
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正文语种 eng
中图分类物理学;
关键词
AB-INITIO; ELECTRONIC-STRUCTURE; BARE BORON; HYDRIDES; STABILITY; ISOMERS;

机译：AB-INITIO;电子结构;裸硼;氢化物;稳定性;异构体;

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1. Effects of hydrogen hosting on cage structures of boron clusters: density functional study of BmHn (m=5-10 and n <= m) complexes [J] . Boyukata M, Ozdogan C, Guvenc ZB Physica Scripta: An International Journal for Experimental and Theoretical Physics . 2008,第2期

机译：氢寄主对硼团簇笼结构的影响：BmHn（m = 5-10和n <= m）配合物的密度泛函研究
2. Study of 5-Picrylamino-1,2,3,4-tetrazole(PAT) with nanostructures of fullerene and boron nitride nano-cages in different conditions of temperature, using density functional theory [J] . International Journal of Bio-Inorganic Hybrid Nanomaterials . 2016,第4期

机译：利用密度泛函理论研究富勒烯和氮化硼纳米笼在不同温度条件下的纳米结构的5-Picrylamino-1,2,3,4-四唑（PAT）
3. Ab initio and density functional study of structure and bonding of cage compounds containing boron, phosphorus and group 14 atoms [J] . Pachini S., Sigalas MP. New Journal of Chemistry . 2003,第8期

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4. Hydrogen Atom Adsorption on Aluminum Clusters: An Electronic Structures Density Functional Study [C] . Phung Thi Viet Bac, Hiroshi Ogawa Solid-state chemistry of inorganic materials VIII . 2010

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5. Density functional theory (DFT) studies of hydrogen rich solids and boron carbide under extreme conditions. [D] . Shamp, Andrew James. 2017

机译：极限条件下的富氢固体和碳化硼的密度泛函理论（DFT）研究。
6. Hydrogenation and Fluorination of 2D Boron Phosphideand Boron Arsenide: A Density Functional Theory Investigation [O] . Saif Ullah, *, Pablo A. Denis, 2018

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Effects of hydrogen hosting on cage structures of boron clusters: density functional study of BmHn (m=5-10 and n <= m) complexes

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