@article {1390,
	title = {Theoretical study of hydrogen-covered diamond (100) surfaces: A chemical-potential analysis},
	journal = {Physical Review B},
	volume = {55},
	number = {15},
	year = {1997},
	note = {<p>ISI Document Delivery No.: WV251Times Cited: 28Cited Reference Count: 43Cited References:      Kwak KW, 1996, PHYS REV B, V53, P13734, DOI 10.1103/PhysRevB.53.13734     Furthmuller J, 1996, PHYS REV B, V53, P7334, DOI 10.1103/PhysRevB.53.7334     KAWARADA H, 1995, PHYS REV B, V52, P11351, DOI 10.1103/PhysRevB.52.11351     KUTTEL OM, 1995, SURF SCI, V337, pL812, DOI 10.1016/0039-6028(95)80041-7     ANZAI T, 1995, J MOL STRUCT, V352, P455, DOI 10.1016/0022-2860(94)08518-M     ALFONSO DR, 1995, PHYS REV B, V51, P14669, DOI 10.1103/PhysRevB.51.14669     THOMS BD, 1995, SURF SCI, V328, P291, DOI 10.1016/0039-6028(95)00039-9     ZHANG Z, 1995, PHYS REV B, V51, P5291, DOI 10.1103/PhysRevB.51.5291     KRUGER P, 1995, PHYS REV LETT, V74, P1155, DOI 10.1103/PhysRevLett.74.1155     ALFONSO DR, 1995, PHYS REV B, V51, P1989, DOI 10.1103/PhysRevB.51.1989     FURTHMULLER J, 1994, EUROPHYS LETT, V28, P659, DOI 10.1209/0295-5075/28/9/008     KRESS C, 1994, PHYS REV B, V50, P17697, DOI 10.1103/PhysRevB.50.17697     THOMS BD, 1994, APPL PHYS LETT, V65, P2957, DOI 10.1063/1.112503     JING Z, 1994, SURF SCI, V314, P300, DOI 10.1016/0039-6028(94)90014-0     DAVIDSON BN, 1994, PHYS REV B, V49, P11253, DOI 10.1103/PhysRevB.49.11253     SKOKOV S, 1994, PHYS REV B, V49, P5662, DOI 10.1103/PhysRevB.49.5662     KRESSE G, 1994, J PHYS CONDENS MATT, V6, P8524     SPEAR KE, 1994, SYNTHETIC DIAMOND EM     AIZAWA T, 1993, PHYS REV B, V48, P18348, DOI 10.1103/PhysRevB.48.18348     YANG SH, 1993, PHYS REV B, V48, P5261, DOI 10.1103/PhysRevB.48.5261     LEE ST, 1993, PHYS REV B, V48, P2684, DOI 10.1103/PhysRevB.48.2684     HANDY NC, 1993, J PHYS CHEM-US, V97, P4392, DOI 10.1021/j100119a023     NORTHRUP JE, 1993, PHYS REV B, V47, P10032, DOI 10.1103/PhysRevB.47.10032     BUTLER JE, 1993, PHILOS T ROY SOC A, V342, P209, DOI 10.1098/rsta.1993.0015     DAVIS RF, 1993, DIAMOND FILMS COATIN     THOMAS RE, 1992, J VAC SCI TECHNOL A, V10, P2451, DOI 10.1116/1.577983     YANG YL, 1992, J VAC SCI TECHNOL A, V10, P978, DOI 10.1116/1.577890     SUTCU LF, 1992, APPL PHYS LETT, V60, P1685, DOI 10.1063/1.107237     ZHU XJ, 1992, PHYS REV B, V45, P3940, DOI 10.1103/PhysRevB.45.3940     ZHENG XM, 1991, SURF SCI, V256, P1, DOI 10.1016/0039-6028(91)91194-3     NORTHRUP JE, 1991, PHYS REV B, V44, P1419, DOI 10.1103/PhysRevB.44.1419     MEHANDRU SP, 1991, SURF SCI, V248, P369, DOI 10.1016/0039-6028(91)91183-X     TROULLIER N, 1991, PHYS REV B, V43, P1993, DOI 10.1103/PhysRevB.43.1993     CELII FG, 1991, ANNU REV PHYS CHEM, V42, P643, DOI 10.1146/annurev.physchem.42.1.643     BOLAND JJ, 1990, PHYS REV LETT, V65, P3325, DOI 10.1103/PhysRevLett.65.3325     HAMZA AV, 1990, SURF SCI, V237, P35, DOI 10.1016/0039-6028(90)90517-C     VANDERBILT D, 1990, PHYS REV B, V41, P7892, DOI 10.1103/PhysRevB.41.7892     CHABAL YJ, 1985, PHYS REV LETT, V54, P1055, DOI 10.1103/PhysRevLett.54.1055     PERDEW JP, 1981, PHYS REV B, V23, P5048, DOI 10.1103/PhysRevB.23.5048     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566     CEPERLEY DM, 1980, PHYS REV LETT, V45, P566, DOI 10.1103/PhysRevLett.45.566, 1972, AM I PHYSICS HDB, P175     KOHN W, 1965, PHYS REV, V140, P1133     HOHENBERG P, 1964, PHYS REV B, V136, pB864, DOI 10.1103/PhysRev.136.B864Hong, S Chou, MYAMERICAN PHYSICAL SOCCOLLEGE PK</p>
},
	month = {Apr},
	pages = {9975-9982},
	type = {Article},
	abstract = {<p>The bare and hydrogen-covered diamond (100) surfaces were investigated through pseudopotential density-functional calculations within the local-density approximation. Different hydrogen coverages, ranging from one to two, were considered. These corresponded to different structures (1x1, 2x1, and 3x1) and different hydrogen-carbon arrangements (monohydride, dihydride, and configurations in between). Assuming the system was in equilibrium with a hydrogen reservoir, the formation energy of each phase was expressed as a function of hydrogen chemical potential. As the chemical potential increased, the stable phase successively changed from bare 2x1 to (2x1):H, to (3x1):1.33H, and finally to the canted (1x1):2H. Setting the chemical potential at the energy per hydrogen in H-2 and in a free atom gave the (3x1):1.33H and the canted (1x1):2H phase as the most stable one, respectively. However, after comparing with the formation energy of CH4, only the (2x1):H and (3x1):1.33H phases were stable against spontaneous formation of CH4. The former existed over a chemical potential range ten times wider than the latter, which may explain why the latter, despite having a low energy, has not been observed so far. Finally, the vibrational energies of the C-H stretch mode were calculated for the (2x1):H phase.</p>
},
	keywords = {AB-INITIO CALCULATIONS, C(100) SURFACES, C2H2, chemisorption, ELECTRONIC-STRUCTURE, PSEUDOPOTENTIALS, RECONSTRUCTION, SATURATED SI(100) SURFACE},
	isbn = {0163-1829},
	url = {<Go to ISI>://WOS:A1997WV25100125},
	author = {Hong, S. and Chou, M. Y.}
}
