메뉴 건너뛰기




Volumn 1031, Issue , 2014, Pages 1-6

A theoretical investigation of the α-MnO2 (110) surface

Author keywords

MnO2 surface; Density functional theory; Magnetic property; Surface energy

Indexed keywords


EID: 84893151674     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2014.01.003     Document Type: Article
Times cited : (15)

References (23)
  • 1
    • 79960954591 scopus 로고    scopus 로고
    • 2: an efficient and robust water oxidation catalyst
    • 2: an efficient and robust water oxidation catalyst. Chem. Commun. 2011, 47:8973-8975.
    • (2011) Chem. Commun. , vol.47 , pp. 8973-8975
    • Boppana, V.B.R.1    Jiao, F.2
  • 3
    • 84865618111 scopus 로고    scopus 로고
    • Manganese oxides with different crystalline structures: facile hydrothermal synthesis and catalytic activities
    • Sun M., Lan B., Yu L., Ye F., Song W., He J., Diao G.Q., Zheng Y.Y. Manganese oxides with different crystalline structures: facile hydrothermal synthesis and catalytic activities. Mater. Lett. 2012, 86:18-20.
    • (2012) Mater. Lett. , vol.86 , pp. 18-20
    • Sun, M.1    Lan, B.2    Yu, L.3    Ye, F.4    Song, W.5    He, J.6    Diao, G.Q.7    Zheng, Y.Y.8
  • 4
    • 51749087484 scopus 로고    scopus 로고
    • Microstructures and spectroscopic properties of cryptomelane-type manganese dioxide nanofibers
    • Gao T., Glerup M., Krumeich F., Nesper R., Fjellvag H., Norby P. Microstructures and spectroscopic properties of cryptomelane-type manganese dioxide nanofibers. J. Phys. Chem. C 2008, 112:13134-13140.
    • (2008) J. Phys. Chem. C , vol.112 , pp. 13134-13140
    • Gao, T.1    Glerup, M.2    Krumeich, F.3    Nesper, R.4    Fjellvag, H.5    Norby, P.6
  • 9
    • 34347326216 scopus 로고    scopus 로고
    • Ground-state properties of multivalent manganese oxides: density functional and hybrid density functional calculations
    • Franchini C., Podloucky R., Paier J., Marsman M., Kresse G. Ground-state properties of multivalent manganese oxides: density functional and hybrid density functional calculations. Phys. Rev. B 2007, 75:195128.
    • (2007) Phys. Rev. B , vol.75 , pp. 195128
    • Franchini, C.1    Podloucky, R.2    Paier, J.3    Marsman, M.4    Kresse, G.5
  • 10
    • 41949131117 scopus 로고    scopus 로고
    • Defect-induced photoconductivity in layered manganese oxides: a density functional theory study
    • Kwon K.D., Refson K., Sposito G. Defect-induced photoconductivity in layered manganese oxides: a density functional theory study. Phys. Rev. Lett. 2008, 100:146601.
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 146601
    • Kwon, K.D.1    Refson, K.2    Sposito, G.3
  • 13
    • 84874130271 scopus 로고    scopus 로고
    • A theoretical study of the dielectric and magnetic responses of Fe-doped α-MnO2 based on quantum mechanical calculations
    • Duan Y.P., Liu Z., Zhang Y.H., Wen M. A theoretical study of the dielectric and magnetic responses of Fe-doped α-MnO2 based on quantum mechanical calculations. J. Mater. Chem. C 2013, 1:1990-1994.
    • (2013) J. Mater. Chem. C , vol.1 , pp. 1990-1994
    • Duan, Y.P.1    Liu, Z.2    Zhang, Y.H.3    Wen, M.4
  • 14
    • 84864980963 scopus 로고    scopus 로고
    • Novel microwave dielectric response of Ni/Co-doped manganese dioxides and their microwave absorbing properties
    • Duan Y.P., Liu Z., Jing H., Zhang Y.H., Li S.Q. Novel microwave dielectric response of Ni/Co-doped manganese dioxides and their microwave absorbing properties. J. Mater. Chem. 2012, 22:18291-18299.
    • (2012) J. Mater. Chem. , vol.22 , pp. 18291-18299
    • Duan, Y.P.1    Liu, Z.2    Jing, H.3    Zhang, Y.H.4    Li, S.Q.5
  • 17
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B. 1992, 45:13244-13249.
    • (1992) Phys. Rev. B. , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 18
    • 20844437792 scopus 로고    scopus 로고
    • Application of numerical basis sets to hydrogen bonded systems: a density functional theory study
    • Benedek N.A., Snook I.K., Latham K., Yarovsky I. Application of numerical basis sets to hydrogen bonded systems: a density functional theory study. J. Chem. Phys. 2005, 122:144102.
    • (2005) J. Chem. Phys. , vol.122 , pp. 144102
    • Benedek, N.A.1    Snook, I.K.2    Latham, K.3    Yarovsky, I.4
  • 19
    • 35949006498 scopus 로고
    • Density-functional theory and strong-interactions - orbital ordering in Mott-Hubbard insulators
    • Liechtenstein A.I., Anisimov V.I., Zaanen J. Density-functional theory and strong-interactions - orbital ordering in Mott-Hubbard insulators. Phys. Rev. B 1995, 52:R5467-R5470.
    • (1995) Phys. Rev. B , vol.52
    • Liechtenstein, A.I.1    Anisimov, V.I.2    Zaanen, J.3
  • 20
    • 34447260582 scopus 로고
    • An all-electron numerical method for solving the local density functional for polyatomic molecules
    • Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
    • (1990) J. Chem. Phys. , vol.92 , pp. 508-517
    • Delley, B.1
  • 21
    • 0030121735 scopus 로고    scopus 로고
    • Fast calculation of electrostatics in crystals and large molecules
    • Delley B. Fast calculation of electrostatics in crystals and large molecules. J. Chem. Phys. 1996, 100:6107-6110.
    • (1996) J. Chem. Phys. , vol.100 , pp. 6107-6110
    • Delley, B.1
  • 22
    • 0034319689 scopus 로고    scopus 로고
    • From molecules to solids with the DMol(3) approach
    • Delley B. From molecules to solids with the DMol(3) approach. J. Chem. Phys. 2000, 113:7756-7764.
    • (2000) J. Chem. Phys. , vol.113 , pp. 7756-7764
    • Delley, B.1
  • 23
    • 1842816907 scopus 로고
    • Special points for brillouin-zone integrations
    • Monkhorst H.J., Pack J.D. Special points for brillouin-zone integrations. Phys. Rev. B 1976, 13:5188-5192.
    • (1976) Phys. Rev. B , vol.13 , pp. 5188-5192
    • Monkhorst, H.J.1    Pack, J.D.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.