Structural phase diagram and bonding patterns of BxHy (x plus y=20) binary systems: A theoretical investigation

被引：0

作者：

Xu, Chang ^{[1
,2
]}

Cheng, Longjiu ^{[1
]}

机构：

[1] Anhui Univ, Dept Chem, Key Lab Funct Inorgan Mat Anhui Prov, Hefei 230601, Anhui, Peoples R China

[2] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2021年 / 1199卷

基金：

中国国家自然科学基金;

关键词：

Borane cluster; Energy landscape; Localized chemical bonding; Multi-center bond; LOCALIZED MOLECULAR-ORBITALS; POLYATOMIC-MOLECULES; BORON CLUSTERS; 3-DIMENSIONAL AROMATICITY; BORANE DIANIONS; PLANAR; TRANSITION; HYDRIDES; HYDROGENATION; PREDICTION;

D O I：

10.1016/j.comptc.2021.113194

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The borane clusters exhibit diverse geometries related with their special multi-center bonding patterns in different B/H ratios, due to the electronic deficiency character of boron atom. In this paper, global minimal structures of BxHy (x + y = 20) are predicted using unbiased structural search programs and their structural phase diagram is plotted. Relative energies of these clusters go down firstly and then rise up with B10H10 as the turning point, and B12H8, B16H4, B-20 are magic numbers. The geometries of these clusters undergo the transition of 3D open cage - 3D closed cage - irregular 3D - 2D planar/quasi-planar along with the increasing B/H ratios, and their stability depends on flexibility of the multi-center bonding patterns. This study reveals the geometric evolution rule related with the electronic shells of B-H binary systems, which makes sense in borane chemistry.

引用

页数：11

共 69 条

[1] 3-DIMENSIONAL AROMATICITY OF POLYHEDRAL BORANES [J].