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+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "#1: Bonding in Solids"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "##Example number 1.1, Page number 1.11"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 1,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "bond energy is -4.6 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.6*10**-19; #charge of electron(c)\n",
+ "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
+ "r0=236*10**-12; #seperation(m)\n",
+ "IE=5.14; #ionisation energy of Na(eV)\n",
+ "Ea=-3.65; #electron affinity(eV)\n",
+ "\n",
+ "#Calculation\n",
+ "V=-e**2/(4*e*math.pi*epsilon0*r0); \n",
+ "BE=IE+Ea+round(V,2); #bond energy(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"bond energy is\",round(BE,1),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "##Example number 1.2, Page number 1.11"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "total cohesive energy per atom is -3.0684 eV\n",
+ "answer varies due to rounding off errors\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.602*10**-19; #charge of electron(c)\n",
+ "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
+ "r0=0.314*10**-9; #seperation(m)\n",
+ "A=1.75; #madelung constant\n",
+ "n=5.77; #repulsive exponent value\n",
+ "IE=4.1; #ionisation energy of K(eV)\n",
+ "Ea=3.6; #electron affinity(eV)\n",
+ "\n",
+ "#Calculation\n",
+ "E=-A*e**2*(1-(1/n))/(4*e*math.pi*epsilon0*r0); #energy(eV)\n",
+ "Ce=E/2; #cohesive energy per atom(eV)\n",
+ "x=IE-Ea; #energy(eV)\n",
+ "CE=Ce+(x/2); #total cohesive energy per atom(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"total cohesive energy per atom is\",round(CE,4),\"eV\"\n",
+ "print \"answer varies due to rounding off errors\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "##Example number 1.3, Page number 1.12"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy is -7.965 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.602*10**-19; #charge of electron(c)\n",
+ "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
+ "r0=0.281*10**-9; #seperation(m)\n",
+ "alpham=1.748; #madelung constant\n",
+ "n=9; #repulsive exponent value\n",
+ "\n",
+ "#Calculation\n",
+ "E=-alpham*e**2*(1-(1/n))/(4*e*math.pi*epsilon0*r0); #cohesive energy(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy is\",round(E,3),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "##Example number 1.4, Page number 1.12"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "potential energy is 5.755 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.6*10**-19; #charge of electron(c)\n",
+ "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
+ "r0=2.5*10**-10; #seperation(m)\n",
+ "\n",
+ "#Calculation\n",
+ "PE=e**2/(4*e*math.pi*epsilon0*r0); #potential energy(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"potential energy is\",round(PE,3),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "##Example number 1.5, Page number 1.13"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 9,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy is -3.46 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "m=1;\n",
+ "n=9; #repulsive exponent value\n",
+ "a=1.748*10**-28; \n",
+ "r0=0.281*10**-9; #seperation(m)\n",
+ "\n",
+ "#Calculation\n",
+ "Ur0=-a*(1-(m/n))/(e*r0**m); #cohesive energy(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy is\",round(Ur0,2),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "##Example number 1.6, Page number 1.13"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 15,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy is -3.59 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.6*10**-19; #charge of electron(c)\n",
+ "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
+ "r0=0.281*10**-9; #seperation(m)\n",
+ "IE=5.14; #ionisation energy of Na(eV)\n",
+ "Ea=-3.61; #electron affinity(eV)\n",
+ "\n",
+ "#Calculation\n",
+ "V=-e**2/(4*e*math.pi*epsilon0*r0); \n",
+ "CE=IE+Ea+round(V,2); #cohesive energy(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy is\",CE,\"eV\""
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 2",
+ "language": "python",
+ "name": "python2"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 2
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython2",
+ "version": "2.7.9"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}
generated by cgit (git 2.34.1) at 2024-12-21 08:06:59 +0000