Zhao Li-Juan, Xu Xi-Ling, Farooq Umar, Zheng Wei-Jun, Xu Hong-Guang
School of Chemical Engineering, Shandong Institute of Petroleum and Chemical Technology, Dongying 257061, China.
Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
J Phys Chem A. 2024 Oct 17;128(41):8964-8969. doi: 10.1021/acs.jpca.4c05386. Epub 2024 Oct 2.
We investigate the structures and properties of GeC and GeCH clusters using anion photoelectron spectroscopy and theoretical calculations. Our calculations show that the first two low-lying isomers coexist in the experiments of GeC and GeCH. The first two low-lying isomers of GeC have trigonal bipyramidal structures with the C atom on the equatorial plane and the top vertex, respectively. It is found that the first two low-lying isomers of GeCH can be obtained by adding an H atom to the top and equatorial C atoms of GeC, respectively. The AdNDP analyses reveal that the C atom in GeC forms one 4c-2e σ bond, two 4c-2e π bonds, and one 5c-2e σ bond with Ge atoms. The C atom in GeC interacts with an H forming a C-H σ bond in GeCH. AIMD simulation results indicate high dynamic stabilities of GeC and GeCH at 300 and 500 K. Our results show that the structures and chemical bonding of GeB and GeN are similar to those of GeC, while those of GeBH and GeNH resemble those of GeCH.
我们使用阴离子光电子能谱和理论计算研究了GeC和GeCH团簇的结构与性质。我们的计算表明，前两个低能异构体在GeC和GeCH的实验中同时存在。GeC的前两个低能异构体具有三角双锥结构，C原子分别位于赤道平面和顶部顶点。研究发现，GeCH的前两个低能异构体可分别通过向GeC的顶部和赤道C原子添加一个H原子得到。AdNDP分析表明，GeC中的C原子与Ge原子形成一个4c-2e σ键、两个4c-2e π键和一个5c-2e σ键。GeC中的C原子与一个H原子相互作用，在GeCH中形成一个C-H σ键。AIMD模拟结果表明，GeC和GeCH在300 K和500 K时具有较高的动力学稳定性。我们的结果表明，GeB和GeN的结构和化学键与GeC相似，而GeBH和GeNH的结构和化学键与GeCH相似。
