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- W2362086145 abstract "Based on the density functional theory DFT/B3lyp at 6-311g level,the ground states of BeO molecule are optimized.The effects of electric field on the bond length,system energy,charge distribution,energy levels,HOMO-LUMO gaps and the infrared spectrum of BeO molecule have been studied.The results indicate that the system energies decrease as the external electric field from-0.05 to 0.05au.At the same time,the energy gaps between the HOMO and LUMO become separate with increasing electric field.It shows that the structure of BeO molecule is steady under external electric field.Hence,BeO is an ideal material of the first wall in a fusion reactor." @default.
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- W2362086145 date "2011-01-01" @default.
- W2362086145 modified "2023-09-26" @default.
- W2362086145 title "Study on the structural properties of BeO molecule under the external electric field" @default.
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