Discerning Chemical Pressure amidst Weak Potentials: Vibrational Modes and Dumbbell/Atom Substitution in Intermetallic Aluminides

The space requirements of atoms are generally regarded as key constraints in the structures, reactivity, and physical properties of chemical systems. However, the empirical nature of such considerations renders the elucidation of these size effects with first-principles calculations challenging. DFT...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-10, Vol.122 (42), p.8412-8426
Hauptverfasser:	Hilleke, Katerina P, Fredrickson, Daniel C
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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