Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Ab Initio Prediction of Boron Compounds Arising from Borozene: Structural and Electronic Properties | Nanoscale Res Lett 2010 5 158-163 DOI s11671-009-9458-8 NANO EXPRESS Ab Initio Prediction of Boron Compounds Arising from Borozene Structural and Electronic Properties G. Forte A. La Magna I. Deretzis R. Pucci Received 15 September 2009 Accepted 2 October 2009 Published online 21 October 2009 to the authors 2009 Abstract Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings have been studied by means of first principles calculations based on the generalized-gradient approximation of the density functional theory. Moreover a semiempirical tight-binding model has been appropriately calibrated for transport calculations on these clusters. Results show that the pure boron clusters are topologically planar and characterized by 3c-2e bonds which can explain together with the aromaticity estimated by means of NICS the remarkable cohesive energy values obtained. Such feature makes these systems competitive with the most stable boron clusters to date. The energy gap values indicate that these clusters possess a semiconducting character while when the larger system is considered zero-values of the density of states are found exclusively within the HOMO-LUMO gap. Electron transport calculations within the Landauer formalism confirm these indications showing semiconductor-like low bias differential conductance for these structures. Differences and similarities with carbon clusters are highlighted in the discussion. G. Forte H Dipartimento di Scienze Chimiche Facolta di Farmacia Universita di Catania Viale Doria 6 I-95126 Catania Italy e-mail gforte@ A. La Magna I. Deretzis CNR-IMM I-95121 Catania Italy I. Deretzis Scuola superiore Universita di Catania I-95123 Catania Italy R. Pucci Dipartimento di Fisica e Astronomia Universita di Catania 95123 Catania Italy Keywords Boron clusters Borozene DFT NICS Transport Introduction Boron is the first element in group IIIA of the periodic table presents the external .
