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Electronic structure and lattice geometry of LaPtSn

✍ Scribed by Martin Diviš; Blanka Janoušová; Ján Rusz; Vladimı́r Sechovský; Manuel Richter; Ingo Opahle


Book ID
116597588
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
195 KB
Volume
376
Category
Article
ISSN
0925-8388

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Geometry and electronic structure of por
✍ D. Lamoen; M. Parrinello 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 488 KB

We present a theoretical investigation based on density functional theory of the geometry and electronic structure of free base porphyrin and porphyrazine and their magnesium and palladium derivatives. The calculations are performed within the local density approximation and make use of pseudopotent