A density functional study of small TixCy (x, y=1-4) molecules and their thermochemical properties

被引：8

作者：

Patzer, A. B. C. ^{[1
]}

Chang, Ch. ^{[1
]}

Suelzle, D. ^{[1
]}

机构：

[1] Tech Univ Berlin, Zentrum Astron & Astrophys, D-10623 Berlin, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 612卷

关键词：

Density functional study; Properties of molecules; Chemical thermodynamics; ELECTRONIC-PROPERTIES; TITANIUM CARBIDE; GROUND-STATE; AB-INITIO; CLUSTERS; ENERGIES; METALLOCARBOHEDRENES; NANOCRYSTALS; SPECTRA; SYSTEMS;

D O I：

10.1016/j.cplett.2014.07.068

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report thermochemical properties of small titanium carbide clusters of mixed stoichiometric ratio TixCy (x,y = 1-4). The molecular data used to set up the thermodynamic functions, which are consistent with the JANAF thermochemical data compilation, are computed by density functional techniques. Equilibrium structure parameters, energies, selected harmonic vibrational wave numbers of energetically low-lying, fully characterised minima are presented along with corresponding absorption coefficients. Thereby, results of species previously not reported in the literature are included in this study. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：39 / 44

页数：6

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