Calculations of bond dissociation energies and dipole moments in energetic materials using density-functional methods

We compare the effectiveness of six exchange/correlation functional combinations (Becke/Lee, Yang and Parr; Becke-3/Lee, Yang and Parr; Becke/Perdew-Wang 91; Becke-3/Perdew-Wang 91; Becke/Perdew 86; Becke-3/Perdew 86) for computing C-N, O-O and N-NO2 dissociation energies and dipole moments of five compounds. The studied compounds are hexabydro-1,3,5-trinitro-1,3,5-triazine (RDX), dimethylnitramine, cyanogen, nitromethane and ozone. The Becke-3/Perdew 86 in conjunction with 6-31G

Tuning the Eu luminescence in glass materials synthesized in air by adjusting glass compositions

The doped Eu3+ ions can be partly reduced to Eu2+ in a series of MO-B2O3: Eu (M=Ba, Sr, Ca) glasses synthesized in air atmosphere, but not in the 12CaO-7Al(2)O(3): Eu glass. The different redox-behavior of Eu ions in these two glass systems is attributed to the different host optical basicity. It is found that a lower valence state of Eu2+ is more favorable in acidic glasses, which have lower optical basicities. A notion of the critical value of optical basicity is introduced empirically, which can be used as a guide for the selection of glass composition suitable to incorporate Eu2+ for luminescence. (C) 2006 Elsevier B.V. All rights reserved.

Tm3+/Er3+/Yb3+-codoped oxyhalide tellurite glasses as materials for three-dimensional display

Blue, green and red emissions through frequency upconversion and energy transfer processes in Tm3+/Er3+/Yb3+-codoped oxyhalide tellurite glass under 980 nm excitation are investigated. The intense blue (476 nm), green (530 and 545 nm) and red (656 nm) emissions are simultaneously observed at room temperature. The blue (476 nm) emission was originated from the (1)G(4)->H-3(6) transition of Tm3+. The green (530 and 545 nm), and red (656 nm) upconversion luminescences were identified from the H-2(11/2)->I-4(15/2), S-4(3/2)->I-4(15/2), and F-4(9/2)->I-4(15/2) transitions of Er3+, respectively. The energy transfer processes and possible upconversion mechanisms are evaluated. (C) 2005 Elsevier B.V. All rights reserved.