A DFT study on group III and V combined hexagonal clusters as potential building motifs for inorganic nanomaterials

作者：Roy Debesh Ranjan^*

来源：Journal of Molecular Structure, 2012, 1007: 203-207.

DOI：10.1016/j.molstruc.2011.10.047

• Atomic clusters
• Density functional theory
• Bottom-up technique
• Nanostructures

A detail theoretical investigation on the structure and electronic properties of inorganic hexagonal units and their higher order derivatives comprising group III (B. Al and Ga) and V (N, P and As) elements is performed. A series of 45 clusters, formed by a linear combination of hydrogen saturated hexagonal motifs up to five units, (MY)(2n+1)H2n+4 (M = B, Al, Ga; Y = N, P, As; n = 1-5) are considered to look into their metal-insulator-semiconductor (MIS) behavior. It is evident from the present study that the arsenic doped group III hexagonal units clearly have a decisive role in forming semiconductor materials.

• 出版日期2012-1-11