Density functional theory study on structure and stability of BeB n + clusters
Density functional theory study on structure and stability of BeB n + clusters
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BeB n 团簇结构与稳定性的密度泛函理论研究
DOI：
10.1002/rcm.7882
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Mingsheng Tang
中科院分区：
文献类型：
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作者：
Chunhui Liu;Hongyan Si;Peilin Han;Mingsheng Tang
硼化物化合物由于其耐高温、耐腐蚀和抗氧化性能，在光电子领域有着广泛的应用前景。方法在B3LYP/6 - 311 + G（d）水平上对BeBn+团簇（n = 1 - 8）的所有可能的几何结构进行优化，得到简谐振动频率，考察其真实稳定性，并给出理论水平上的零点振动能。在CCSD（T）/aug-cc-pVDZ水平上计算了所有结构的单点能量。结果BeBn+团簇结构为平面结构，B原子倾向于聚集形成硼环，配位的Be原子位于团簇的外围。碎裂能和总能量的二阶差表明，随着n的增加，团簇的碎裂能出现明显的奇偶变化，当n为奇数时，团簇碎裂能出现极大值。研究结果为理解这些团簇的形成机制和稳定性提供了有益的参考，也为寻找更大尺寸的团簇提供了指导。
RationaleBoride compounds hold promise for broad applications in the field of optoelectronics due to their high‐temperature resistant, corrosion resistant and antioxidant properties. In order to reveal the formation mechanism of alkali and alkaline earth metal doped boron clusters, theoretical studies of these systems are required.MethodsAll the possible geometrical structures of BeBn+clusters (n = 1–8) were optimized at the B3LYP/6–311+G(d) level; the harmonic vibration frequencies were obtained to examine the true stability and give the zero‐point vibration energy at that theoretical level. The single point energies of all the structures were computed at the CCSD(T)/aug‐cc‐pVDZ level. For the most stable structures, the average binding energy (Eb), the fragmentation energy (EF) and second‐order difference of total energy (Δ2E) were used to evaluate the relative stability of clusters.ResultsMost of the BeBn+clusters are planar in structure; the B atoms tend to aggregate to form a boron ring, and the coordinating Be atoms are on the periphery of the clusters. The fragmentation energy and second‐order difference of total energy show that there is an obvious odd‐even alteration as n increases, and local‐maxima when n is odd.ConclusionsA systematic theoretical investigation on the geometries, stabilities and electronic properties of BeBn+clusters has been carried out where n = 1–8. The results provide a useful reference for understanding the formation mechanism and stability of these clusters, as well as guidance for finding larger size clusters.