Density functional theory study of ZnnInn (n = 2–10) alloy clusters

Wang, Wenjing; Deng, Yong; Chen, Xiumin; Wang, Xuquan; Zhao, Zhongqian; He, Bingyang; Wang, Hongyu; Li, Wei; Xu, Peilin; Yin, Qian

doi:10.1016/j.molstruc.2021.131345

Cited by 5 publications

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“…Its calculation formula is as follows. [ 37 ]

HOMO - LUMO gap = E false(LUMO false) - E false(HOMO false)

…”

Section: Resultsmentioning

confidence: 99%

“…Its calculation formula is as follows. [37] HOMO-LUMO gap ¼ EðLUMOÞ À EðHOMOÞ (6) It reflects the ability of electrons to transition from occupied to unoccupied orbitals and cluster molecules to participate in chemical reactions. The smaller the HOMO-LUMO gap, the easier the electron transition and the higher the chemical activity.…”

Section: Electronic Properties Of Al N Ti N (N ¼ 2-12) Clustersmentioning

confidence: 99%

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A DFT Study of Al_nTi_n (n = 2–12) Alloy Clusters

Zhao

Chen

Wang

et al. 2022

Physica Status Solidi (b)

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Herein, Al n Ti n (n = 2–12) clusters are studied by density‐functional theory method. The evolution of the geometric structure shows that Ti atoms tend to gather inside the clusters. The analysis of the relative stability and highest occupied molecular orbital–lowest unoccupied molecular orbital (HOMO–LUMO) gap show that Al n Ti n (n = 2–12) clusters tend to be stable and the bonding probability increases when n > 8. Nature bond orbitals (NBO) results show that the strong d‐orbital effect between Ti atoms results in the formation of TiTi bonds more easily than AlTi bonds, which leads to the enrichment of Ti atoms inside the Al n Ti n (n = 2–12) clusters. When n ≥ 8, Al atoms that surround the core formed by Ti atoms tend to form stable triangular configuration, which is stable adsorption site for Al atoms. Herein, the grain‐refining effect of TiAl3 grain refiners in Al alloys at the atomic level can be explained.

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“…Its calculation formula is as follows. [ 37 ]