A molecular dynamics study of MgO(111) slabs

• Constant stress - constant temperature molecular dynamics simulations are reported for 30 Angstrom thick crystalline MgO (111) slabs with 2-D periodicity in the temperature range 10-1100 K. The 10 K run was 3.75 ps, the 300 K run was 41.25 ps while the ot

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low index single crystal surfaces; magnesium oxide; molecular dynamics; surface relaxation and reconstruction; SURFACE ELECTRONIC-STRUCTURE; MAGNESIUM-OXIDE; IONIC-CRYSTAL; 111 SURFACES; MGO; CHEMISORPTION; POTENTIALS; HYDROGEN; WATER; H-2

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