Raman spectra and lattice dynamics of cubic gauche nitrogen

被引：46

作者：

Caracas, Razvan ^{[1
]}

机构：

[1] Univ Bayreuth, Bayer Geoinst, D-95446 Bayreuth, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 127卷 / 14期

关键词：

D O I：

10.1063/1.2780844

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The lattice dynamical properties of the cubic gauche phase of nitrogen are computed using density functional perturbation theory. The structure is found to be stable up to at least 250 GPa. Based on the dynamical data we derive the thermodynamical properties. We also determine the Raman spectra with both peak position and intensity and find excellent agreement with the experimental data, with the A mode dominating the spectra at all pressures. (C) 2007 American Institute of Physics.

引用

页数：7

共 44 条

[1] Density-functional study of nonmolecular phases of nitrogen: Metastable phase at low pressure [J].

Alemany, MMG ;

Martins, JL .

PHYSICAL REVIEW B, 2003, 68 (02)

[2] METASTABILITY OF ATOMIC PHASES OF NITROGEN [J].

BARBEE, TW .

PHYSICAL REVIEW B, 1993, 48 (13) :9327-9330

[3] Phonons and related crystal properties from density-functional perturbation theory [J].

Baroni, S ;

de Gironcoli, S ;

Dal Corso, A ;

Giannozzi, P .

REVIEWS OF MODERN PHYSICS, 2001, 73 (02) :515-562

[4] CALCULATED THERMODYNAMIC PROPERTIES AND PHASE-TRANSITIONS OF SOLID N2 AT TEMPERATURES 0-LESS-THAN-OR-EQUAL-TO-T-LESS-THAN-OR-EQUAL-TO-300K AND PRESSURES 0-LESS-THAN-OR-EQUAL-TO-P-LESS-THAN-OR-EQUAL-TO-100GPA [J].

BELAK, J ;

LESAR, R ;

ETTERS, RD .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5430-5441

[5] High-pressure phases of solid nitrogen by Raman and infrared spectroscopy [J].

Bini, R ;

Ulivi, L ;

Kreutz, J ;

Jodl, HJ .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (19) :8522-8529

[6]

Caracas R, 2006, GEOPHYS RES LETT, V33, DOI [10.1029/2006GL025736, 10.1029/2006GL02573]

[7] New structures of dense nitrogen: Pathways to the polymeric phase [J].

Caracas, Razvan ;

Hemley, Russell J. .

CHEMICAL PHYSICS LETTERS, 2007, 442 (1-3) :65-70

[8] Single-crystalline polymeric nitrogen [J].

Eremets, M. I. ;

Gavriliuk, A. G. ;

Trojan, I. A. .

APPLIED PHYSICS LETTERS, 2007, 90 (17)

[9] Structural transformation of molecular nitrogen to a single-bonded atomic state at high pressures [J].

Eremets, MI ;

Gavriliuk, AG ;

Serebryanaya, NR ;

Trojan, IA ;

Dzivenko, DA ;

Boehler, R ;

Mao, HK ;

Hemley, RJ .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (22) :11296-11300

[10] Single-bonded cubic form of nitrogen [J].

Eremets, MI ;

Gavriliuk, AG ;

Trojan, IA ;

Dzivenko, DA ;

Boehler, R .

NATURE MATERIALS, 2004, 3 (08) :558-563

← 1 2 3 4 5 →