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First-Principles Structures and Stabilities of Al+N (N = 46—62) Clusters.

✍ Scribed by Andres Aguado; Jose M. Lopez


Publisher
John Wiley and Sons
Year
2006
Weight
8 KB
Volume
37
Category
Article
ISSN
0931-7597

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Electronic structure and stability of Al
✍ Yuhui Qu; Xiufang Bian 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 131 KB

## Abstract The geometry, electronic configurations, harmonic vibrational frequencies, and stability of the structural isomers of aluminum phosphide clusters have been investigated using the density functional theory. For dimers and trimers, the lowest energy structures are cyclic (IIs, IIIs) with