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Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers.

ABSTRACT: TiN n+ clusters were generated by laser ablation and analyzed experimentally by mass spectrometry. The results showed that the mass peak of the TiN12+ cluster is dominant in the spectrum. The TiN12+ cluster was further investigated by photodissociation experiments with 266, 532 and 1064 nm photons. Density functional calculations were conducted to investigate stable structures of TiN12+ and the corresponding neutral cluster, TiN12. The theoretical calculations found that the most stable structure of TiN12+ is Ti(N2)6+ with Oh symmetry. The calculated binding energy is in good agreement with that obtained from the photodissociation experiments. The most stable structure of neutral TiN12 is Ti(N2)6 with D3d symmetry. The Ti-N bond strengths are greater than 0.94 eV in both Ti(N2)6+ and its neutral counterpart. The interaction between Ti and N2 weakens the N-N bond significantly. For neutral TiN12, the Ti(N3)4 azide, the N5TiN7 sandwich structure and the N6TiN6 structure are much higher in energy than the Ti(N2)6 complex. The DFT calculations predicted that the decomposition of Ti(N3)4, N5TiN7, and N6TiN6 into a Ti atom and six N2 molecules can release energies of about 139, 857, and 978 kJ mol-1 respectively.

SUBMITTER: Ding KW

PROVIDER: S-EPMC5500844 | biostudies-other | 2015 Aug

REPOSITORIES: biostudies-other

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Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers.

Ding Ke-Wei KW Li Xiao-Wei XW Xu Hong-Guang HG Li Tao-Qi TQ Ge Zhong-Xue ZX Wang Qian Q Zheng Wei-Jun WJ

Chemical science 20150511 8

TiN n+ clusters were generated by laser ablation and analyzed experimentally by mass spectrometry. The results showed that the mass peak of the TiN12+ cluster is dominant in the spectrum. The TiN12+ cluster was further investigated by photodissociation experiments with 266, 532 and 1064 nm photons. Density functional calculations were conducted to investigate stable structures of TiN12+ and the corresp ...[more]

PMID: 28717484

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Project description:To evaluate multiple applicator implant configurations of interstitial ultrasound devices for large volume ablation of liver tumors.A 3D bioacoustic-thermal model using the finite element method was implemented to assess multiple applicator implant configurations for thermal ablation with interstitial ultrasound energy. Interstitial applicators consist of linear arrays of up to four 10 mm-long tubular ultrasound transducers, each under separate and dynamic power control, enclosed within a water-cooled delivery catheter (2.4 mm OD). The authors considered parallel implants with two and three applicators (clustered configuration), spaced 2-3 cm apart, to simulate open surgical placement. In addition, the authors considered two applicator implants with applicators converging and diverging at angles of ∼20°, 30°, and 45° to simulate percutaneous placement. Heating experiments (10-15 min) were performed and compared against simulations employing the same experimental parameters. To estimate the performance of parallel, multiple applicator configurations in an in vivo setting, simulations were performed taking into account a range of blood perfusion levels (0, 5, 12, and 15 kg m(-3) s(-1)) that may occur in tumors of varying vascularity. The impact of tailoring the power supplied to individual transducer elements along the length of applicators is explored for applicators inserted in non-parallel (converging and diverging) configurations. Thermal dose (t(43) > 240 min) and temperature thresholds (T > 52 °C) were used to define the ablation zones, with dynamic changes to tissue acoustic and thermal properties incorporated within the model.Experiments in ex vivo bovine liver yielded ablation zones ranging between 4.0-5.6 cm × 3.2-4.9 cm, in cross section. Ablation zone dimensions predicted by simulations with similar parameters to the experiments were in close agreement (within 5 mm). Simulations of in vivo heating showed that 15 min heating and interapplicator spacing less than 3 cm are required to obtain contiguous, complete ablation zones. The ability to create complete ablation zone profiles for nonparallel implants was illustrated by tailoring applied power levels along the length of applicators.Parallel implants consisting of three interstitial ultrasound applicators in a triangular configuration yield complete ablation zones measuring up to 6.2 cm × 5.7 cm after 15 min heating. At larger interapplicator spacing, the level of blood perfusion in the tumor may yield indentations along the periphery of the ablation zone. Tailoring applied power along the length of the applicator can accommodate for nonparallel implants, without compromising safety.

Dataset Information

Experimental observation of TiN12+ cluster and theoretical investigation of its stable and metastable isomers.

Publications

Experimental observation of TiN<sub>12</sub><sup>+</sup> cluster and theoretical investigation of its stable and metastable isomers.

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