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Structure, stability, and electronic properties of singly and doubly transition-metal-doped boron clusters B14M

An examination of the first-row-transition-metal-doped boron clusters, B14M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at the TPSSh/ 6- 311+G(d) level. The structural patterns of doped species evolve from exohedrally capped quasi-planar structure B14 to endohedrally doped double-ring tubular when M is from Sc to Cu. The B14Ti and B14Fe appear as outstanding species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state. | Hue University Journal of Science Natural Science pISSN 1859-1388 Vol. 128 No. 1B 49-55 2019 eISSN 2615-9678 STRUCTURE STABILITY AND ELECTRONIC PROPERTIES OF SINGLY AND DOUBLY TRANSITION-METAL-DOPED BORON CLUSTERS B14M Nguyen Minh Tam1 2 My-Phuong Pham-Ho3 1Computational Chemistry Research Group Ton Duc Thang University Ho Chi Minh City Vietnam 2 Faculty of Applied Sciences Ton Duc Thang University Ho Chi Minh City Vietnam 3 Faculty of Chemical Engineering Ho Chi Minh City University of Technology Ho Chi Minh City Vietnam Correspondence to Pham Ho My Phuong email phmphuong@hcmut.edu.vn Received 11 8 2019 Accepted 7 9 2019 Abstract. An examination of the first-row-transition-metal-doped boron clusters B14M M Sc Ti V Cr Mn Fe Co Ni and Cu in the neutral state is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at the TPSSh 6- 311 G d level. The structural patterns of doped species evolve from exohedrally capped quasi-planar structure B14 to endohedrally doped double-ring tubular when M is from Sc to Cu. The B14Ti and B14Fe appear as outstanding species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state. Keywords DFT boron cluster density of state 1 Introduction B142 was found as the first double-ring DR boron cluster 6 . The DR structure emerges from a There has been considerable interest in the boron- superposition of two Bk strings leading to a tube based clusters as endorsed by a large number of B2k. The most stable structure of neutral B20 having experimental and theoretical investigations in the the very high stability in comparison with the other last decades. This is due to not only their novel isomers is the most well-known all-boron double physical and chemical properties but also their ring 7 among the others B182 6 B222 8 B24 9 promising abilities for new .