Optimized Geometry and Electronic Structure of the Al₄O₆ Nanocluster from DFT Calculations

Optimized Geometry and Electronic Structure of the Al₄O₆ Nanocluster from DFT Calculations

<p dir="ltr">Methods<br>We optimized a neutral singlet <b>Al₄O₆</b> cluster at <b>RB3LYP/6-311++G(d,p)</b> with an analytic frequency calculation (<code>opt freq</code>) on Gaussian 16 Rev. C.01 (120 GB RAM; Linda with up to 64 procs).</p&...

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Hoofdauteur: Vasiliy Znamenskiy (20989532) (author)
Gepubliceerd in: 2025
Onderwerpen:
Atomic and molecular physics
Optimized Geometry
Electronic Structure
Al₄O₆
DFT Calculations
Al₄O₆ cluster
6-311++G(d,p)
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