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Updated: Oct 8, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Empirical and ab initio energy/architectural patterns for 73 nido-6-carborane isomers, from B(6)H(9)(-) to
M Hofmann1, M A Fox, R Greatrex
1Loker Hydrocarbon Research Institute, University of Southern California, University Park, Los Angeles, California 90089-1661, USA.
Abstract:
Qualitative rules governing carbon and bridge-hydrogen placement permit the prediction of the most stable isomeric structures for the various carboranes. Seventy-three isomeric boron hydride and carborane structures, from B(6)H(9)(-) to C(4)B(2)H(6), were computed at the ab initio MP2(fc)/6-31G level to determine their relative stabilities quantitatively. Specific architectural features, recognized to be unfavorable, were assigned "energy penalty" values that allow the projection of comprehensive thermodynamic stability values via a simple additivity procedure. These values match the ab initio results with surprising precision. Our study includes Siebert's nido-2,3,5-C(3)B(3)H(7) and Wrackmeyer's nido-2,4-C(2)B(4)H(8) nido-6
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