Quantum-chemical study of the structure and properties of hypothetical superhard materials based on the cubic silicon-carbon nitrides

R. N. Musin, D. G. Musaev, Ming-Chang Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

Abstract

Density functional B3LYP/6-31G(d,p) calculations have been carried out to study the structural peculiarities and physical properties of the series of cubic (defect zinc-blende) silicon-carbon nitrides with composition SixC3-xN4 (x = 0, 1, 2, 3). As model systems, we have considered six clusters with the structure of the adamantane molecule (CH)4(CH2)6 (I), hexamethylenetetramine-like molecules N4(CH2)6-n(SiH2)n (II-V) (n = 0, 2, 4, 6), and silicon-substituted adamantane molecule (SiH)4(SiH2)6 (VI). These 10 heavy-atom clusters have been used to simulate the crystalline fragments of diamond (I), cubic (defect zinc-blende) silicon-carbon nitrides (II-V), and cubic (zinc-blende) silicon solid (VI). It was found that the full B3LYP/6-31G(d,p) geometry optimization of these clusters allow us to reproduce the structures, unit cell parameters, and bulk modulus (hardness) of real crystals (I and VI) quite well and to predict the structural and mechanical properties of the hypothetical crystalline compounds (II-V).

Original languageEnglish
Pages (from-to)797-803
Number of pages7
JournalJournal of Physical Chemistry B
Volume103
Issue number5
DOIs
StatePublished - 4 Feb 1999

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