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Structural, electronic and magnetic properties of single transition-metal adsorbed BN sheet: A density functional study

✍ Scribed by Jie Li; M.L. Hu; Zhizhou Yu; J.X. Zhong; L.Z. Sun

Book ID
113555536
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
1003 KB
Volume
532
Category
Article
ISSN
0009-2614

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Structural, electronic, bonding, and ela
Structural, electronic, bonding, and elastic properties of NH3BH3: A density functional study
✍ Ch. Bheema Lingam; K. Ramesh Babu; Surya P. Tewari; G. Vaitheeswaran πŸ“‚ Article πŸ“… 2011 πŸ› John Wiley and Sons 🌐 English βš– 493 KB πŸ‘ 1 views

The structural, electronic, bonding, and elastic properties of the low-temperature orthorhombic phase of NH 3 BH 3 are studied by means of first-principles total energy calculations based on the pseudopotential method. The calculated structural parameters of NH 3 BH 3 are found to be in good agreeme