Modeling the Vibrational Properties of InSb Diamondoids and Nanocrystals Using Density Functional Theory

Abstract

Raman and infrared spectra were used to obtain the vibrational properties of an indium antimonide crystal. The density func tional theory of the Perdew, Burke and Ernzerhof functions/3-21G and the functions’ basis of polarization were employed. This study investigates how the vibrational frequencies of InSb diamondoids change with size as compared to the experimen tal bulk. The results showed that the bond lengths in InSb diamondoids decreased as the number of atoms within increased. Many physical properties were studied, including energy gaps, tetrahedral angles, dihedral angles, atomic charges, and bond lengths. The high reduced mass mode (HRMM) and high force constant mode were found to be larger in octamantane than in diamondoids, at 211.09 cm−1 and 190.17 cm−1, respectively.