Call for Paper

CAE solicits original research papers for the July 2021 Edition. Last date of manuscript submission is June 30, 2021.

Read More

Observation of Terminal Atom Effect on Charge in NH<sub>2</sub>-Cn-NO<sub>2</sub> Molecule: A Hartree- Fock Theory

A. Mallaiah, G. N. Swamy, K. Padmapriya. Published in Power Electronics.

Communications on Applied Electronics
Year of Publication: 2016
Publisher: Foundation of Computer Science (FCS), NY, USA
Authors: A. Mallaiah, G. N. Swamy, K. Padmapriya

A Mallaiah, G N Swamy and K Padmapriya. Observation of Terminal Atom Effect on Charge in NH2-Cn-NO2 Molecule: A Hartree- Fock Theory. Communications on Applied Electronics 5(2):11-13, May 2016. BibTeX

	author = {A. Mallaiah and G. N. Swamy and K. Padmapriya},
	title = {Observation of Terminal Atom Effect on Charge in NH2-Cn-NO2 Molecule: A Hartree- Fock Theory},
	journal = {Communications on Applied Electronics},
	issue_date = {May 2016},
	volume = {5},
	number = {2},
	month = {May},
	year = {2016},
	issn = {2394-4714},
	pages = {11-13},
	numpages = {3},
	url = {},
	doi = {10.5120/cae2016652212},
	publisher = {Foundation of Computer Science (FCS), NY, USA},
	address = {New York, USA}


Observation of terminal atom effect in molecule NH2-Cn-NO2 placed between gold electrodes with end atom sulfur and hydrogen studied using Hartree- Fock theory method. The conductance in molecule exponentially decreases with increases in the number of carbon connectors. Observed that the coupling between the molecule and the two electrodes and the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital of the molecule dominate the transport property of the current.


  1. Shamik Das and Matthew F. Bauwens, “ Clocking Nanocircuits for Nanocomputers and other Nanoelectronic Systems”, IEEE International Syposium on Nanoscale Architecture (NANOARCH 2007), Page 123-128
  2. Adam C Cabe and shamik Das, “Performance simulation and analysis of a CMOS/Nano Hybrid Nanoprocessor systems”, IEEE Nanotechnology, Vol. 20,no.16, 22 Apr 2009, Page 1-12
  3. Pietro artoni, Emanuele Francesco Pecora, Alessia Irrera, Francesco Priolo, “ Kinetics of si and Ge nanowires growth through electron bam evaporation”, Springer Nanoscale research letter 2011, 6:162, page 1-8
  4. Mark A.Reed, “Molecular scale Electronics” , Proceedings of the IEEE, Vol.87, No.4,April 1999, page 652-658.
  5. James C. ellenbogen, J.Christopher Love, “ Architectures for molecular electronics computers: 1. Logic structures and an adder designed from molecular electronic diodes, Proceedings of the IEEE, March 2000, page 386-426.
  6. K.L. Kompa and R.D.Levine, “A molecular logic gate”, PNAS, Vol.98, jan16,2001, page 410-414.
  7. Solrates T. Pantelides, Massimiliano Di Ventra, Norton D Lang, and Sergey N. Rashkeev, “Molecular Electronics by the Numbers “, IEEE Transactions on Nanotechnology, Vol.1,No.1,March 2002, page 86-90.
  8. James M. Tour, Williams l. Van Zandt Christo pher P. Husband , Summer M. Husband, Lauren s. Wilson, Paul D.franzon, and David P. Nackashi, “ Nanocell Logic Gates for molecular Computing”, IEEE Transaactions on Nanotechnology, Vol. 1, no.2, June 2002, page 100-109.
  9. Michael Butts, Adre DeHon, seth Copen Goldstein, “ molecular Electronics: Devices, Systems and Tools for Gigagate,Giga Chips”, International Conference on Computer-Aided Design, Nov.2002, page 1-7.
  10. Sandeep k. shaukla, Ramesh Karri, Seth Copen Goldstein, Forrest Brewer, “ PANEL: Nano, Quantum, and Molecular Computing: Are we Ready for the Validation and Challenges?”, IEEE, 2003, page 3-7
  11. Mark A. Thompson, Eric D. Glendening, and David Feller J. Phys. Chem. 98, 10465-10476, (1994)
  12. Mark A. Thompson, and Gregory K. Schenter J. Phys. Chem. 99, 6374-6386, (1995)
  13. Mark A. Thompson, J. Phys. Chem. 100, 14492-14507, (1996)
  14. Michael J. S. Dewar, Eve G. Zoebisch Eamonn F. Healy, and James J. P. Stewart JACS, 107, 3902-3909, (1985)
  15. Sharon E. Koh, Bernard Delly,Julia E. Medvedeva, Antonio Facchetti Athur J. Freeman, Tobin J. Marks, Mark A.Ratner, “ Quantum chemical analysis of electronic structure and n and p type charge transport in perfluoroarene modified oligothiphene semiconductors”, American chemical society, page 24361-24370
  16. Jun-Qiang Lu, Jian Wu, Hao chen, Wenhui Duan, Bing- Lin Gu, Yoshiyuki kawazoe, “ Electronic transport mechanism of a molecular electronic device: structural effects and terminal atoms”, Physical Letters A 323 (2004) 154-158 Elsevier Publications


HLG, Muliken Charge, Molecular diode