KCS Publications

HOME > Search > Browsing(BKCS) > Archives

Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 8
BKCSDE 34(8)
August 20, 2013

Title	First-Principles Study of the Three Polymorphs of Crystalline 1,1-Diamino-2,2-dinitrotheylene
Author	Qiong Wu, Weihua Zhu*, Heming Xiao
Keywords	FOX-7, Density functional theory, Electronic structure, Optical spectra, Thermodynamic properties
Abstract	The electronic structure, optical spectra, and thermodynamic properties of the three FOX-7 polymorphs (α, β, and γ) have been studied systematically using density functional theory. The LDA (CA-PZ) and generalized gradient approximation (GGA) (PW91) functions were used to relax the three FOX-7 phases without any constraint. Their density of states and partial density of states were calculated and analyzed. The band gaps for the three phases were calculated and the sequence of their sensitivity was presented. Their absorption coefficients were computed and compared. The thermodynamic functions including enthalpy (H), entropy (S), free energy (G), and heat capacity (Cp) for the three phases were evaluated.
Page	2281 - 2285
Full Text	PDF

How to access to the WOL for The Bulletin of the Korean Chemical Society ?

The Bulletin of the Korean Chemical Society will be co-published with Wiley-VCH from 2015 towards. The online version of the Journal will thus be available on Wiley Online Library, Wiley(-VCH)'s global online platform.

KCS members can get a free online access to the Bulletin of the Korean Chemical Society in WOL.

Free Access to WOL