León-Plata PA1, Coan MR, Seminario JM.
J Mol Model. 2013 Oct;19(10):4419-32. doi: 10.1007/s00894-013-1956-z. Epub 2013 Aug 7.We calculate the interactions of two atomic layer deposition (ALD) reactants, trimethylaluminium (TMA) and tetrakis(ethylmethylamino) hafnium (TEMAH) with the hydroxylated Ga-face of GaN clusters when aluminum oxide and hafnium oxide, respectively, are being deposited. The GaN clusters are suitable as testbeds for the actual Ga-face on practical GaN nanocrystals of importance not only in electronics but for several other applications in nanotechnology. Read More