Structural, Electronic and Nonlinear Optical Properties of Novel Derivatives of 9,12-Diiodo-1,2-dicarba-closo-dodecaborane: Density Functional Theory Approach.

Using density functional theory (DFT) methods, we shed light on the structural, optical, electronic, and nonlinear optical (NLO) properties of three derivatives of 9,12-diiodo-1,2-dicarba-closo-dodecaborane(12) (CHBI). The DFT and time-dependent DFT methods are considered very precise and practical...

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Publicado en:	Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 73; no. 11; pp. 1037 - 1046
Autores principales:	Chaudhry, Aijaz Rasool, Muhammad, Shabbir, Irfan, Ahmad, Al-Sehemi, Abdullah G., Haq, Bakhtiar Ul, Hussain, Sajjad
Formato:	Artículo
Publicado:	De Gruyter Nov2018
Materias:	Density functional theory Molecular orbitals Crystal structure Anisotropy Nonlinear optics Molecules
Acceso en línea:	Ver este registro en EBSCOhost