TY - JOUR
T1 - A Theoretical study of initial deposition processes of Mg on MgO
T2 - A novel quantum chemical molecular dynamics approach
AU - Endou, Akira
AU - Onuma, Hiroaki
AU - Kikuchi, Hiromi
AU - Yamashita, Itaru
AU - Serizawa, Kazumi
AU - Inaba, Kenji
AU - Sato, Ryo
AU - Koyama, Michihisa
AU - Tsuboi, Hideyuki
AU - Hatakeyama, Nozomu
AU - Takaba, Hiromitsu
AU - Del Carpio, Carlos A.
AU - Kubo, Momoji
AU - Kajiyama, Hiroshi
AU - Miyamoto, Akira
PY - 2009/4
Y1 - 2009/4
N2 - Initial deposition processes of Mg on MgO were studied using our novel quantum chemical molecular dynamics (QCMD) simulator. This novel simulator was developed on the basis of our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator and our molecular dynamics simulator. The justification of the novel QCMD simulator was shown by the excellent agreement of the QCMD result with the first-principles results and experimental results for the physicochemical properties of the MgO crystal. Dynamic behaviors of Mg atom deposited on the MgO(001) and (111) surfaces were simulated by the novel QCMD method. It was shown that the mobility of Mg deposited on the MgO(001) surface was larger than that on the (111) surface, which suggests the difference between the interaction of the deposited Mg atom with the MgO(111) surface and that with the MgO(001) surface.
AB - Initial deposition processes of Mg on MgO were studied using our novel quantum chemical molecular dynamics (QCMD) simulator. This novel simulator was developed on the basis of our tight-binding quantum chemical molecular dynamics (TB-QCMD) simulator and our molecular dynamics simulator. The justification of the novel QCMD simulator was shown by the excellent agreement of the QCMD result with the first-principles results and experimental results for the physicochemical properties of the MgO crystal. Dynamic behaviors of Mg atom deposited on the MgO(001) and (111) surfaces were simulated by the novel QCMD method. It was shown that the mobility of Mg deposited on the MgO(001) surface was larger than that on the (111) surface, which suggests the difference between the interaction of the deposited Mg atom with the MgO(111) surface and that with the MgO(001) surface.
UR - http://www.scopus.com/inward/record.url?scp=77952498536&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77952498536&partnerID=8YFLogxK
U2 - 10.1143/JJAP.48.04C126
DO - 10.1143/JJAP.48.04C126
M3 - Article
AN - SCOPUS:77952498536
SN - 0021-4922
VL - 48
JO - Japanese Journal of Applied Physics
JF - Japanese Journal of Applied Physics
IS - 4 PART 2
M1 - 04C126
ER -