메뉴 건너뛰기




Volumn 34, Issue 1, 2006, Pages 21-66

Structural geomimetism: A conceptual framework for devising new materials from first principles

Author keywords

Chemical bonding; COOP; DFT; DOS; ELF; ELNES spectra; EOS; LDA; Light elements

Indexed keywords

DOS; NEGATIVE IONS; PROBABILITY DENSITY FUNCTION; SPECTROSCOPIC ANALYSIS; TERNARY SYSTEMS;

EID: 33646928681     PISSN: 00796786     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.progsolidstchem.2005.12.002     Document Type: Review
Times cited : (9)

References (87)
  • 3
    • 0004221859 scopus 로고    scopus 로고
    • Cambridge U.P., New York. 0-521-65474-2
    • Hazen R.M. The diamond makers (1999), Cambridge U.P., New York. 0-521-65474-2
    • (1999) The diamond makers
    • Hazen, R.M.1
  • 8
    • 0042113153 scopus 로고
    • The 1998 Nobel Prize of Chemistry was awarded to Walter Kohn (DFT) and John Pople (development of computational methods in quantum chemistry)
    • Kohn W., and Sham L.J. Phys Rev A 140 (1965) 1133 The 1998 Nobel Prize of Chemistry was awarded to Walter Kohn (DFT) and John Pople (development of computational methods in quantum chemistry)
    • (1965) Phys Rev A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2
  • 9
    • 33646933169 scopus 로고    scopus 로고
    • Pearson Ralph G. Chemical hardness: applications from molecules to solids; 1997. ISBN: 3-527-29482-1.
  • 12
    • 33646944613 scopus 로고    scopus 로고
    • note
    • Friedrich Moh (1773-1839), a German mineralogist. He considered ten well known, easily available minerals, and arranged them in order of their "scratch hardness". If a specimen to be tested can be scratched by a known mineral from the list, it is softer than that mineral. If it in turn will scratch another known mineral, it is harder than that mineral. This gives a very quick and easy field test for hardness. As such it is very useful for mineralogists. It is too destructive to be commonly used in gemmology, but is available, and can be valuable on rough gemstones.
  • 15
    • 33646933715 scopus 로고    scopus 로고
    • Ex
    • Ex. http://www.sciencesoftware.com
  • 22
    • 33646919731 scopus 로고    scopus 로고
    • note
    • In short hand presentation, a functional is "the function (E[ ]) of a function [ρ(r)]", it assumes that if we have a system with a changing electron density [ρ(r)], then E is a function of that total distribution.
  • 24
    • 33846238566 scopus 로고
    • Fermi E. Z Phys 48 (1928) 73
    • (1928) Z Phys , vol.48 , pp. 73
    • Fermi, E.1
  • 25
    • 33646897247 scopus 로고    scopus 로고
    • http://www.sst.ph.ic.ac.uk/people/m.foulkes/QMC.html
  • 31
    • 33646943743 scopus 로고    scopus 로고
    • note
    • From a molecular point of view, the electronic wave function is constructed by combining atomic-like orbitals using quantum chemical methods. This approach allows for studying electronic properties such as excitation spectra in a more quantitative way than the solid state approach. However, the methods are rather computationally demanding and hence used for molecules or relatively small clusters. This means that long-range ordering effects are not included. Therefore one may use both types of methods as they can be complementary.
  • 53
    • 33646916222 scopus 로고    scopus 로고
    • Eyert V, Matar SF. Unpublished results, 2000-2003.
  • 60
    • 33646904175 scopus 로고    scopus 로고
    • note
    • European network on "New carbon based hard materials" TMR (Training and Mobility of Researchers) extending over 5 years (1997-2002 - Ref. FMRX-CT97-0103 DG12-MSPS) and regrouping 6 European research teams of experimentalists and theorists who worked together on the topic.
  • 62
    • 33646914325 scopus 로고    scopus 로고
    • Mattesini M. Ph.D. thesis. Univ. Bordeaux 1. Web ref: http://tel.ccsd.cnrs.fr/documents/archives0/00/00/31/43/index_fr.html; 2001.
  • 63
    • 33646942100 scopus 로고    scopus 로고
    • Communication by Dr Ralph Riedel at the 1st international workshop on hard materials, Villetaneuse, France; December 2003.
  • 65
    • 33646935655 scopus 로고    scopus 로고
    • Gaussian web site:
    • Gaussian web site:. http://www.gaussian.com/citation.htm
  • 79
    • 33646949611 scopus 로고    scopus 로고
    • Communications by Drs Kroll and Zerr at the 1st international workshop on hard materials, Villetaneuse, France; December 2003.
  • 82
    • 33646924494 scopus 로고    scopus 로고
    • http://www.ch.ic.ac.uk/local/projects/unwin/Fullerenes.html
  • 85
    • 33646947793 scopus 로고    scopus 로고
    • Williams D, Pleune B, Kouvetakis J, Williams MD, Andersen RA, Matar S, Betranhandy E, Nakhl M. J Alloys Compd, in press.
  • 86
    • 33646920005 scopus 로고    scopus 로고
    • Web site
    • Web site. http://www.m3pec.u-bordeaux1.fr
  • 87
    • 0141991888 scopus 로고    scopus 로고
    • Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale
    • Kokalj A. Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comput Mater Sci 28 (2003) 155-168
    • (2003) Comput Mater Sci , vol.28 , pp. 155-168
    • Kokalj, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.