2019
DOI: 10.1007/s10876-019-01541-8
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Theoretical Study on the Growth Behavior and Photoelectron Spectroscopy of Lanthanum-Doped Silicon Clusters LaSi n 0/− (n = 6–20)

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Cited by 14 publications
(15 citation statements)
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References 54 publications
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“…Yang et al used ABCluster to study metal‐doped silicon clusters MSinq ( q = 0, − 1, n ≤ 20, M = Sc, Y, Ti, Zr, and some lanthanides) [91, 116, 208–220]. The computed photoelectron spectroscopies using GMs agree well with experimental ones.…”
Section: Applicationsmentioning
confidence: 84%
“…Yang et al used ABCluster to study metal‐doped silicon clusters MSinq ( q = 0, − 1, n ≤ 20, M = Sc, Y, Ti, Zr, and some lanthanides) [91, 116, 208–220]. The computed photoelectron spectroscopies using GMs agree well with experimental ones.…”
Section: Applicationsmentioning
confidence: 84%
“…For example, the ground state structures of M@Si 16 (M = transition metal atom including RE metal atom) tend to be fullerene‐like configuration when radii of M are larger than 2.09 Å, but to be Frank‐Kasper (FK) motif when radii of M atom are less than or equal to 2.09 Å. That is, M@Si 16 for M = Y, La‐Lu, Zr, and Hf is fullerene‐like configuration, and that for M = Sc, Ti, and Ta is FK geometry …”
Section: Resultsmentioning
confidence: 99%
“…Second, the “substitutional structure” method was employed, in which a Tb atom was substituted for a Si atom in the most stable structure of Si n + 1 0/− . Third, geometry structures presented in the previous literatures were utilized. Then, all the low‐lying geometries were reoptimized at the B3LYP/BS‐II level (BS‐II: cc‐pVTZ for Si and Stuttgart RSC ECP for Tb).…”
Section: Computational Detailsmentioning
confidence: 99%
See 1 more Smart Citation
“…One example is that ABCluster was used to search the GMs of lanthanide (Ln) doped silicon cluster anions as large as LnSi 20 − , and the calculated photoelectron spectroscopy from these GMs agree well with the experimental ones. [21][22][23][24][25][26][27][28][29][30] Another example is that several authors searched the GMs of clusters consisting of atmosphere related molecules like water, ammonia, nitric acid, hydroxymethanesulfonic acid, sulfuric anhydride, and pentoxide−iodic acid. [31][32][33][34][35][36][37][38][39][40][41][42][43] Using GMs of different sizes, atmospheric cluster dynamics equations can be solved 44 and a lot of atmospheric chemical phenomena were successfully explained.…”
Section: Introductionmentioning
confidence: 99%