Ding Kewei, Xu Hongguang, Yang Yang, Li Taoqi, Chen Zhaoqiang, Ge Zhongxue, Zhu Weiliang, Zheng Weijun
State Key Laboratory of Fluorine & Nitrogen Chemicals , Xi'an 710065 , China.
Xi'an Modern Chemistry Research Institute , Xi'an 710065 , China.
J Phys Chem A. 2018 May 24;122(20):4687-4695. doi: 10.1021/acs.jpca.7b12152. Epub 2018 May 9.
VN clusters were generated by laser ablation and analyzed by mass spectrometry. The results showed that VN, VN, and VN clusters were formed, and the mass peak of VN is dominant in the spectrum. The VN cluster was further investigated by a photodissociation experiment with 266 nm photons. Density functional theory calculations were conducted at the M06-2X/6-311+G(d,p) level to search for stable structures of VN ( n = 8, 9, and 10) and their neutral counterparts. The theoretical calculations revealed that the most stable structure of VN is in the form of V(N) with D symmetry. The binding energy from the calculation is in good agreement with that obtained from the photodissociation experiments. The global minimum structures of VN, VN, and VN contain a similar substructure of the N ring and exhibit energy properties. The most stable structure of VN is in the form of (η-N)VN(N) with C symmetry, while that of VN is in the form of (η-N)V(N) with C symmetry. For neutral VN, VN, and VN, (η-N)V(N), (η-N)V(N)(N), and (η-N)V(N) are their ground-state structures, with decomposition into one V atom, and corresponding quantities of N can release energies of about 50.20, 96.28, and 57.76 kcal/mol, respectively.
通过激光烧蚀产生VN团簇，并通过质谱进行分析。结果表明，形成了VN、VN和VN团簇，且VN的质量峰在光谱中占主导地位。利用266 nm光子的光解离实验对VN团簇进行了进一步研究。在M06 - 2X/6 - 311 + G(d,p)水平上进行密度泛函理论计算，以寻找VN（n = 8、9和10）及其中性对应物的稳定结构。理论计算表明，VN最稳定的结构为具有D对称性的V(N)形式。计算得到的结合能与光解离实验得到的结果吻合良好。VN、VN和VN的全局最小结构包含类似的N环子结构，并表现出能量特性。VN最稳定的结构为具有C对称性的(η - N)VN(N)形式，而VN的最稳定结构为具有C对称性的(η - N)V(N)形式。对于中性的VN、VN和VN，(η - N)V(N)、(η - N)V(N)(N)和(η - N)V(N)是它们的基态结构，分解为一个V原子，相应数量的N分别可释放约50.20、96.28和57.76 kcal/mol的能量。
