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Volumn 132, Issue 2, 2010, Pages 748-755

Compressing the most hydrogen-rich inorganic ion

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION NUMBER; HIGH-PRESSURE PHASIS; HIGH-TEMPERATURE SUPERCONDUCTIVITY; IONIC SALTS; METALLIZATIONS; STRUCTURAL CHANGE; STRUCTURAL DISTORTIONS;

EID: 74949117682     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja908345e     Document Type: Article
Times cited : (21)

References (50)
  • 13
    • 0001044135 scopus 로고    scopus 로고
    • Bronger, W.; à Brassard, L.; Müller, P.; Lebech, B.; Schultz, T. Z. Anorg. Allg. Chem. 1999, 625, 1143-1146.
    • Bronger, W.; à Brassard, L.; Müller, P.; Lebech, B.; Schultz, T. Z. Anorg. Allg. Chem. 1999, 625, 1143-1146.
  • 16
    • 35848964033 scopus 로고    scopus 로고
    • Kubas, G. J. Chem. Rev. 2007, 107, 4152-4205.
    • (2007) Chem. Rev , vol.107 , pp. 4152-4205
    • Kubas, G.J.1
  • 22
    • 0004204702 scopus 로고
    • Repr, with corr, Clarendon Press: Oxford
    • Emsley, J. The Elements; Repr. (with corr.); Clarendon Press: Oxford, 1990.
    • (1990) The Elements
    • Emsley, J.1
  • 23
    • 74949086268 scopus 로고    scopus 로고
    • Essential structures have also been calculated at the LDA level of theory, Please refer to Supporting Information for details
    • Essential structures have also been calculated at the LDA level of theory. The energetic ordering remains unchanged, but transition pressures are 1-6 GPa lower. Please refer to Supporting Information for details.
    • The energetic ordering remains unchanged, but transition pressures are 1-6 GPa lower
  • 31
    • 74949108648 scopus 로고    scopus 로고
    • We report electronic energies without any zero-point energy correction. The activation energy has not been computed, nor the question examined whether this elimination is symmetry allowed. The reported ΔE is based on the singlet state of ReH7 2, Actually, the triplet state is more stable by about 0.29 eV see Supporting Information
    • 2-. Actually, the triplet state is more stable by about 0.29 eV (see Supporting Information).
  • 35
    • 74949121374 scopus 로고    scopus 로고
    • In molecular calculations we use the B3LYP functional, which appears better suited to the problem.
    • In molecular calculations we use the B3LYP functional, which appears better suited to the problem.
  • 36
    • 74949090701 scopus 로고    scopus 로고
    • A triplet state is also possible and is indeed favored by 0.46 eV (see Supporting Information, This would result in a solid state magnetic insulator for the extended material. To study this possibility would require further computational investigations. However, a hypothetical magnetic insulating phase would not change our reasoning signifi-cantly. This can be seen by imagining the respective enthalpy curve in Figure 2 lowered, just as a way of estimating what a magnetic phase might do. Also, pressure usually quenches (itinerant) magnetism. Thus, we may expect the triplet state to become less favorable over the singlet at high pressures
    • A triplet state is also possible and is indeed favored by 0.46 eV (see Supporting Information). This would result in a solid state magnetic insulator for the extended material. To study this possibility would require further computational investigations. However, a hypothetical magnetic insulating phase would not change our reasoning signifi-cantly. This can be seen by imagining the respective enthalpy curve in Figure 2 lowered, just as a way of estimating what a magnetic phase might do. Also, pressure usually quenches (itinerant) magnetism. Thus, we may expect the triplet state to become less favorable over the singlet at high pressures.
  • 37
    • 74949140165 scopus 로고    scopus 로고
    • 2 units should appear ̃2 eV above the Fermi level.
    • 2 units should appear ̃2 eV above the Fermi level.
  • 45
    • 74949109280 scopus 로고    scopus 로고
    • accessed May 28, 2009
    • Dubay, O. http://cms.mpi.univie.ac.at/odubay/p4vasp-site/news.php (accessed May 28, 2009).
    • Dubay, O


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.