Vibrational properties of cagelike diamondoid nitrogen at high pressure

doi:10.1088/1674-1056/22/8/086301

摘要/Abstract

摘要： Under high pressure, a cagelike diamondoid nitrogen structure was lately discovered by first-principles structure researches. This newly proposed structure is very unique and has not been observed in any other element. Using density-functional calculations, we study the pressure effect on its vibrational properties. The Born effective charges are calculated, and the resulting LO-TO splittings of certain infrared active modes are beyond 20 cm^-1. We depict the Γ-point vibrational modes and find the breathing mode, rotational mode, and shearing mode. Frequencies of all the optical modes increase with pressure increasing. Moreover, the relation between the breathing mode frequency and the nitrogen cage diameter is discussed in detail. Our calculation results give a deeper insight into the vibrational properties of the cagelike diamondoid nitrogen.

关键词: first principle calculation, infrared and Raman spectra, nitrogen

Abstract: Under high pressure, a cagelike diamondoid nitrogen structure was lately discovered by first-principles structure researches. This newly proposed structure is very unique and has not been observed in any other element. Using density-functional calculations, we study the pressure effect on its vibrational properties. The Born effective charges are calculated, and the resulting LO-TO splittings of certain infrared active modes are beyond 20 cm^-1. We depict the Γ-point vibrational modes and find the breathing mode, rotational mode, and shearing mode. Frequencies of all the optical modes increase with pressure increasing. Moreover, the relation between the breathing mode frequency and the nitrogen cage diameter is discussed in detail. Our calculation results give a deeper insight into the vibrational properties of the cagelike diamondoid nitrogen.

Key words: first principle calculation, infrared and Raman spectra, nitrogen

中图分类号: (First-principles theory)

63.20.dk

61.50.Ah (Theory of crystal structure, crystal symmetry; calculations and modeling) 61.66.Bi (Elemental solids)

王翚. Vibrational properties of cagelike diamondoid nitrogen at high pressure[J]. 中国物理B, 2013, 22(8): 86301-086301.

Wang Hui (王翚). Vibrational properties of cagelike diamondoid nitrogen at high pressure[J]. Chin. Phys. B, 2013, 22(8): 86301-086301.

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