Ab initio molecular dynamics: Theory and Implementation
Ab initio molecular dynamics: Theory and Implementation
Ab initio molecular dynamics: Theory and Implementation
- No tags were found...
You also want an ePaper? Increase the reach of your titles
YUMPU automatically turns print PDFs into web optimized ePapers that Google loves.
crystal composed of 2–(2,4–dinitrobenzyl)pyridine dyes was generated by ab <strong>initio</strong>methods 216 .Also materials properties of polymers are investigated in quite some detail.Early applications of semiempirical zdo <strong>molecular</strong> <strong>dynamics</strong> 666 were devoted todefects in conducting polymers, in particular to solitons, polarons <strong>and</strong> alkali dopingin polyacetylene 666,667 as well as to muonium implanted in trans <strong>and</strong> cis polyacetylene200 . More recent are calculations of Young’s modulus for crystalline polyethylene271 , soliton <strong>dynamics</strong> in positively charged polyacetylene chains 125 , chargelocalization in doped polypyrroles 140 , chain rupture of polyethylene chains undertensile load 533 , the influence of a knot on the strength of a polymer str<strong>and</strong> 534 , orion diffusion in polyethylene oxide 456 .5.3 Surfaces, Interfaces, <strong>and</strong> AdsorbatesA host of studies focusing on atoms <strong>and</strong> in particular on molecules interactingwith surfaces appeared over the years. Recent studies focussed for instance onC 2 H 2 , C 2 H 4 , <strong>and</strong> trimethylgallium adsorbates on the GaAs(001)–(2×4) surface 248 ,thiophene on the catalytically active MoS 2 (010) 512 or RuS 580 2 surfaces, smallmolecules on a nitric acid monohydrate crystal surface 624 , CO on Si(001) 314 , smallmolecules on TiO 554,41 2 , sulfur on Si(100) at various coverages 707 , <strong>and</strong> sulfuricacid adsorbed on ZrO 2 (101) <strong>and</strong> ZrO 2 (001) 269 .Specific to ab <strong>initio</strong> <strong>molecular</strong> <strong>dynamics</strong> is its capability to describe alsochemisorption as well as dynamical processes on (<strong>and</strong> of) surfaces including surfacereactions 500 . The ab <strong>initio</strong> calculations of surface phonons in semiconductor surfacescan be based on the frozen–phonon, linear–response or nowadays <strong>molecular</strong><strong>dynamics</strong> approaches, see Ref. 218 for a discussion <strong>and</strong> comparison. A review onthe structure <strong>and</strong> energetics of oxide surfaces including <strong>molecular</strong> processes occurringon such surfaces is provided in Ref. 235 , whereas Ref. 256 concentrates on theinteraction of hydrogen with clean <strong>and</strong> adsorbate covered metal <strong>and</strong> semiconductorsurfaces.Recent applications in surface science include the transition from surface vibrationsto liquid–like diffusional <strong>dynamics</strong> of the Ge(111) surface 607 , the diffusion of Siadatoms on a double–layer stepped Si(001) surface 330 , the structure of chemisorbedacetylene on the Si(001)–(2×1) surface 423 , chemisorption of quinizarin on α–Al 2 O 212,213 3 , the diffusion of a single Ga adatom on the GaAs(100)–c(4×4) surface367 , homoepitaxial crystal growth on Si(001) <strong>and</strong> the low–temperature <strong>dynamics</strong>of Si(111)–(7×7) 595,611 , dissociation of an H 2 O molecule on MgO 358,359 , dissociationof Cl 2 on GaAs(110) 380 , chlorine adsorption <strong>and</strong> reactions on Si(100) 691 ,<strong>molecular</strong> motion of NH 3 on MgO 358 , <strong>dynamics</strong> <strong>and</strong> reactions of hydrated α–alumina surfaces 289 , <strong>molecular</strong> vs. dissociative adsorption of water layers onMgO(100) as a function of coverage 448 , oxidation of CO on Pt(111) 8,705 , thereaction HCl + HOCl → H 2 O + Cl 2 as it occurs on an ice surface 373 , or desorptionof D 2 from Si(100) 255 . Thermal contraction, the formation of adatom-vacancypairs, <strong>and</strong> finally premelting was observed in ab <strong>initio</strong> simulations of the Al(110)surface at temperatures up to 900 K 415 Early stages of the oxidation of a Mg(0001)surface by direct attack of <strong>molecular</strong> O 2 was dynamically simulated 96 including120