Surface energies and work functions of the transition metal carbides

• We have performed an ab initio study of the surface energies, surface electronic structures and work functions for the (10 0) surface of the, existent and hypothetical, cubic 3d (Sc-Cu), 4d (Zr-Ag) and 5d (La-Au) transition metal carbides. The calculated surface energies have been compared to predictions using a so-called bond-cutting model and a model based on the so-called bonding energies. The absolute values and rough trends of the surface energies are fairly well predicted within the simple bond-cutting model, as compared to fully self-consistent calculations, while both trends and absolute values are well reproduced within the bonding energy model. The electronic structure (densities of states) of the transition metal carbides at the surface and in the bulk have been calculated. The trends are discussed in relation to the behavior of the surface energy and the work function across the series.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

NATURVETENSKAP  -- Kemi -- Oorganisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

surface energy

work function measurements

carbides

Ab initio quantum chemical methods and calculations

density functional calculations

surface electronic phenomena (work function

surface potential

surfaces states

etc.)

greens-function method

nacl-type structure

electronic-structure

cohesive properties

carbon vacancies

tic(001) surface

band-structure

nitrides

relaxation

physics

Inorganic chemistry

NATURAL SCIENCES

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