Resumen C3N4
Calculos de C3N4 teorico
Jan 31, 2016
Resultados de los calculos teoricos sobre Stackings de C3N4 utilizando metodos ab initio con el paquete VASP. Se proponen 6 tipos de stackings para el C3N4 en bulto y se obtienen las binding energies de cada estructura, utlizando potenciales clasicos (PBE) y de interaccion van der Waals (optb86).
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ResumenC3N4
StackingA-PBEParametrosdered7.1302343682137845-0.00000000000212350.0000000000000000-3.56511718406054936.17496409781978000.00000000000000000.00000000000000000.00000000000000007.8889556855914575Numberofatoms =28Cfreeenergy =-0.0608432Nfreenergy =-0.06659591freeenergy =-235.36675508eVNormalizedEnergy =-8.405955eV/atomBindingEnergy =-233.663226eVBindingEnergyNormalized =-8.345115216eV/atomCellvolumen =347.34Å3SpaceGroup187D3h-1P-6m2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingB-PBEParametrosdered7.1299438268738120-0.00000000000206870.0000000000000000-3.56497191339052006.17704079288091190.00000000000000000.00000000000000000.00000000000000007.2152302393891814Numberofatoms =28Cfreeenergy =-0.0608432Nfreenergy =-0.06659591freeenergyTOTEN =-235.82139820eVNormalizedEnergy =-8.422192eV/atomBindingEnergy =eVBindingEnergyNormalized =eV/atomCellvolumen =317.77Å3SpaceGroup38C2v-14Amm2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingC-PBEParametrosdered7.1299193926237887-0.00000000000206880.0000000000000000-3.56495969626550976.17699053687140420.00000000000000000.00000000000000000.00000000000000007.2217040530483176freeenergyTOTEN=-235.82163600eVNormalizedEnergy=-8.422201eV/atomCellvolumen =318.05Å3SpaceGroup38C2v-14Amm2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingD-PBEParametrosdered7.1313379201902771-0.00000000000208200.0000000000000000-3.56566896004875176.17591980186580880.00000000000000000.00000000000000000.00000000000000007.3119493170857561freeenergyTOTEN=-235.81960719eVNormalizedEnergy=-8.422128eV/atomCellvolumen =322.04Å3SpaceGroup187D3h-1P-6m2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingE-PBEParametrosdered7.1326248014845417-0.00000000000206870.0000000000000000-3.56631240069586356.17703427375830130.00000000000000000.00000000000000000.00000000000000007.1497260656493697freeenergyTOTEN=-235.94975585eVNormalizedEnergy=-8.426776eV/atomCellvolumen =315.01Å3SpaceGroup194D6h-4P6_3/mmcKPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingF-PBEParametrosderedfreeenergyTOTEN=-eVNormalizedEnergy=eV/atomCellvolumen =Å3SpaceGroupKPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingA–opt86-vdwParametrosdered7.1206791322462806-0.00000000000215610.0000000000000000-3.56033956607688976.16668902073276030.00000000000000000.00000000000000000.00000000000000006.8063075849986472Numberofatoms =28Cfreeenergy =1.0513374Nfreenergy =1.3544986freeenergyTOTEN=-199.96314995eVNormalizedEnergy=-7.141541eV/atomCellvolumen =298.87Å3SpaceGroup187D3h-1P-6m2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingB–opt86-vdwParametrosdered7.1187564468501288-0.00000000000215020.0000000000000000-3.55937822337882186.16923449433912910.00000000000000000.00000000000000000.00000000000000006.0764278133294223freeenergyTOTEN=-201.05711213eVNormalizedEnergy=-7.180611eV/atomCellvolumen =266.86Å3SpaceGroup38C2v-14Amm2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingC–opt86-vdwParametrosdered7.1187897222288461-0.00000000000215060.0000000000000000-3.55939486106818006.16919317117728920.00000000000000000.00000000000000000.00000000000000006.0758246316280404freeenergyTOTEN=-201.05713128eVNormalizedEnergy=-7.180611eV/atomCellvolumen =266.83Å3SpaceGroup38C2v-14Amm2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingD–opt86-vdwParametrosdered7.1213900055399089-0.00000000000215810.0000000000000000-3.56069500272370086.16730465506391480.00000000000000000.00000000000000000.00000000000000006.3070570824700649freeenergyTOTEN=-200.86252053eVNormalizedEnergy=-7.173661eV/atomCellvolumen =277.00Å3SpaceGroup187D3h-1P-6m2KPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingE–opt86-vdwParametrosdered7.1226083645184985-0.00000000000214320.0000000000000000-3.56130418221297566.16835978489030360.00000000000000000.00000000000000000.00000000000000006.2612906586762938freeenergyTOTEN=-201.05209406eVNormalizedEnergy=-7.180431eV/atomCellvolumen =275.09Å3SpaceGroup194D6h-4P6_3/mmcKPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
StackingE–opt86-vdwParametrosderedfreeenergyTOTEN=-eVNormalizedEnergy=-eV/atomCellvolumen =Å3SpaceGroupKPOINTS=665TOTAL-FORCE<0.001PARAMETERS<0.0001ENERGY-CUTOFF=600
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