From structure to surface tension of small silicon clusters by Quantum Monte Carlo simulations

被引:1
|
作者
Brito, B. G. A. [1 ]
Hai, G. -Q. [2 ]
Candido, L. [3 ]
机构
[1] Univ Fed Triangulo Mineiro UFTM, Dept Fis, Inst Ciencias Exatas & Nat & Educ ICENE, BR-38064200 Uberaba, MG, Brazil
[2] Univ Sao Paulo, Inst Fis Sao Carlos, Sao Carlos, SP, Brazil
[3] Univ Fed Goias, Inst Fis, Campus Samambaia, BR-74690900 Goiania, GO, Brazil
关键词
Silicon clusters; Binding energy; Surface tension; Correlation energy; Jellium model; Quantum Monte Carlo methods; MOLECULAR-ORBITAL CALCULATIONS; OPTICAL-PROPERTIES; ENERGETICS; CHEMISTRY; EMISSION; DYNAMICS; EXCHANGE; ENERGY; MODEL;
D O I
10.1016/j.susc.2024.122507
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
We investigate the structural, surface and electronic properties of small silicon clusters Si n (for n = 2 to 15) using HF, DFT and FN-DMC calculations. We analyze the atomic configurations, surface properties and electronic structures and show that the radius and average surface area of the clusters can be modeled by a Jellium-type model. We found that the surface tension sigma of the clusters decreases with increasing cluster size in the range of the clusters under investigation. An estimate of the surface tension for bulk silicon yields sigma bwk = 0 . 88(3) J/m 2 in agreement with recent experiments. The average bond length of the clusters shows a non-monotonic behavior. Smaller clusters exhibit a high spin state influenced by electron correlation, especially during the 2D to 3D structural transition, which occurs at n = 4 to n = 5. We also find that the Si 4 , Si 10 and Si 12 clusters exhibit enhanced stability due to electron correlation. Our results are consistent with the experiments on bond length, binding energy and dissociation energy.
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页数:8
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